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IBS-ZINC01267581

 MMsINC code: MMs01765173
Type: Neutral
Formula: C12H12ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(O)=O)n1CC
InChI:   InChI=1/C12H12ClN3O2S/c1-2-16-11(8-4-3-5-9(13)6-8)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=45.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.766 g/mol  logS: -5.24353  SlogP: 3.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221208  Sterimol/B1: 2.18988  Sterimol/B2: 2.49305  Sterimol/B3: 3.40577
  Sterimol/B4: 6.86939  Sterimol/L: 16.2607 
 
 Surface and Volume Properties
  Accessible surface: 493.527  Positive charged surface: 246.128  Negative charged surface: 247.4  Volume: 253.25
  Hydrophobic surface: 310.992  Hydrophilic surface: 182.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01765174
IBS-ZINC01267581