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CHEMDIV-ZINC06752372

 MMsINC code: MMs01015569
Type: Tautomer
Formula: C17H17ClN4OS
SMILES:   Clc1cc(NC(=O)C(Sc2nc3-c(n2)c[nH]cc3)CC)c(cc1)C
InChI:   InChI=1/C17H17ClN4OS/c1-3-15(16(23)20-13-8-11(18)5-4-10(13)2)24-17-21-12-6-7-19-9-14(12)22-17/h4-9,15,19H,3H2,1-2H3,(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.869 g/mol  logS: -5.58975  SlogP: 4.38072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126063  Sterimol/B1: 2.28663  Sterimol/B2: 3.79721  Sterimol/B3: 4.80758
  Sterimol/B4: 10.6933  Sterimol/L: 14.63 
 
 Surface and Volume Properties
  Accessible surface: 600.442  Positive charged surface: 310.103  Negative charged surface: 290.339  Volume: 324.125
  Hydrophobic surface: 479.428  Hydrophilic surface: 121.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01015568
CHEMDIV-ZINC06752372