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CHEMDIV-ZINC06877735

 MMsINC code: MMs01053232
Type: Neutral
Formula: C16H15ClN4O3S
SMILES:   Clc1cc(NC(=O)CSc2[nH]c3cccnc3n2)c(OC)cc1OC
InChI:   InChI=1/C16H15ClN4O3S/c1-23-12-7-13(24-2)11(6-9(12)17)19-14(22)8-25-16-20-10-4-3-5-18-15(10)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.84 g/mol  logS: -6.23812  SlogP: 3.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891377  Sterimol/B1: 2.36857  Sterimol/B2: 2.50187  Sterimol/B3: 3.01532
  Sterimol/B4: 8.6129  Sterimol/L: 20.6493 
 
 Surface and Volume Properties
  Accessible surface: 628.439  Positive charged surface: 408.844  Negative charged surface: 219.596  Volume: 324.625
  Hydrophobic surface: 465.548  Hydrophilic surface: 162.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.