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ANALYTICONDISCOVERY-ZINC04277860

 MMsINC code: MMs00035398
Type: Neutral
Formula: C21H30N4O4S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C
InChI:   InChI=1/C21H30N4O4S/c1-14(26)24-9-10-25(21(29)18-8-5-11-30-18)17(13-24)20(28)23-16(19(22)27)12-15-6-3-2-4-7-15/h5,8,11,15-17H,2-4,6-7,9-10,12-13H2,1H3,(H2,22,27)(H,23,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.561 g/mol  logS: -4.90864  SlogP: 1.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130883  Sterimol/B1: 3.10339  Sterimol/B2: 4.80323  Sterimol/B3: 5.28982
  Sterimol/B4: 9.03821  Sterimol/L: 15.9009 
 
 Surface and Volume Properties
  Accessible surface: 677.847  Positive charged surface: 451.543  Negative charged surface: 226.304  Volume: 403.375
  Hydrophobic surface: 514.729  Hydrophilic surface: 163.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.