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IBS-ZINC02446434

 MMsINC code: MMs01867085
Type: Neutral
Formula: C16H15ClN4OS
SMILES:   Clc1cc(cc(C)c1NC(=O)CSc1[nH]c2cccnc2n1)C
InChI:   InChI=1/C16H15ClN4OS/c1-9-6-10(2)14(11(17)7-9)20-13(22)8-23-16-19-12-4-3-5-18-15(12)21-16/h3-7H,8H2,1-2H3,(H,20,22)(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.842 g/mol  logS: -6.77175  SlogP: 3.95894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040223  Sterimol/B1: 3.53037  Sterimol/B2: 4.01418  Sterimol/B3: 4.04638
  Sterimol/B4: 5.05105  Sterimol/L: 19.4497 
 
 Surface and Volume Properties
  Accessible surface: 590.964  Positive charged surface: 328.697  Negative charged surface: 262.267  Volume: 308.125
  Hydrophobic surface: 444.472  Hydrophilic surface: 146.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.