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APOLLO-ZINC00108058

 MMsINC code: MMs00042804
Type: Neutral
Formula: C9H7ClN2S
SMILES:   Clc1ccc(cc1)-c1snc(n1)C
InChI:   InChI=1/C9H7ClN2S/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.688 g/mol  logS: -4.13359  SlogP: 3.16692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00867855  Sterimol/B1: 2.18275  Sterimol/B2: 2.51179  Sterimol/B3: 3.37394
  Sterimol/B4: 4.90803  Sterimol/L: 13.6106 
 
 Surface and Volume Properties
  Accessible surface: 392.98  Positive charged surface: 206.953  Negative charged surface: 186.027  Volume: 181.625
  Hydrophobic surface: 345.239  Hydrophilic surface: 47.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.