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MAYBRIDGE-ZINC00075357

 MMsINC code: MMs02127969
Type: Neutral
Formula: C9H8ClN3S
SMILES:   Clc1ccc(cc1)-c1nc(SC)[nH]n1
InChI:   InChI=1/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.703 g/mol  logS: -5.02647  SlogP: 2.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00803849  Sterimol/B1: 2.37455  Sterimol/B2: 2.37538  Sterimol/B3: 2.76609
  Sterimol/B4: 5.68381  Sterimol/L: 13.7319 
 
 Surface and Volume Properties
  Accessible surface: 423.653  Positive charged surface: 193.683  Negative charged surface: 229.97  Volume: 196
  Hydrophobic surface: 296.962  Hydrophilic surface: 126.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.