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ANALYTICONDISCOVERY-ZINC03839158

 MMsINC code: MMs00026419
Type: Neutral
Formula: C21H29N5O4S
SMILES:   S(CC(=O)N1CCC(NC(=O)NCC=C)C1C(=O)NC(Cc1ccccc1)C(=O)N)C
InChI:   InChI=1/C21H29N5O4S/c1-3-10-23-21(30)25-15-9-11-26(17(27)13-31-2)18(15)20(29)24-16(19(22)28)12-14-7-5-4-6-8-14/h3-8,15-16,18H,1,9-13H2,2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.56 g/mol  logS: -3.79013  SlogP: 0.01687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102215  Sterimol/B1: 3.87149  Sterimol/B2: 4.44526  Sterimol/B3: 4.63875
  Sterimol/B4: 8.68941  Sterimol/L: 18.7402 
 
 Surface and Volume Properties
  Accessible surface: 717.834  Positive charged surface: 443.16  Negative charged surface: 274.674  Volume: 425.5
  Hydrophobic surface: 443.548  Hydrophilic surface: 274.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.