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ENAMINE-ZINC03401682

 MMsINC code: MMs01420386
Type: Neutral
Formula: C15H13ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nc2c(n1C)cccc2
InChI:   InChI=1/C15H13ClN4OS/c1-20-12-5-3-2-4-11(12)18-15(20)22-9-14(21)19-13-7-6-10(16)8-17-13/h2-8H,9H2,1H3,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.815 g/mol  logS: -5.10557  SlogP: 3.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00432217  Sterimol/B1: 1.969  Sterimol/B2: 2.27791  Sterimol/B3: 2.50992
  Sterimol/B4: 7.26589  Sterimol/L: 19.6037 
 
 Surface and Volume Properties
  Accessible surface: 564.763  Positive charged surface: 325.482  Negative charged surface: 239.28  Volume: 290
  Hydrophobic surface: 453.314  Hydrophilic surface: 111.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.