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ANALYTICONDISCOVERY-ZINC04277871

 MMsINC code: MMs00035411
Type: Neutral
Formula: C21H31N5O5S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1cccnc1)C
InChI:   InChI=1/C21H31N5O5S/c1-32(30,31)26-11-10-25(21(29)16-8-5-9-23-13-16)14-18(26)20(28)24-17(19(22)27)12-15-6-3-2-4-7-15/h5,8-9,13,15,17-18H,2-4,6-7,10-12,14H2,1H3,(H2,22,27)(H,24,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.575 g/mol  logS: -3.65393  SlogP: 0.1081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182488  Sterimol/B1: 2.42083  Sterimol/B2: 2.87704  Sterimol/B3: 6.81746
  Sterimol/B4: 9.26835  Sterimol/L: 15.3363 
 
 Surface and Volume Properties
  Accessible surface: 683.357  Positive charged surface: 499.431  Negative charged surface: 183.926  Volume: 419.25
  Hydrophobic surface: 500.056  Hydrophilic surface: 183.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.