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APOLLO-ZINC00161018

 MMsINC code: MMs00046041
Type: Neutral
Formula: C10H9NS2
SMILES:   s1cccc1Sc1ccc(N)cc1
InChI:   InChI=1/C10H9NS2/c11-8-3-5-9(6-4-8)13-10-2-1-7-12-10/h1-7H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -3.91603  SlogP: 3.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116605  Sterimol/B1: 2.86755  Sterimol/B2: 3.07649  Sterimol/B3: 4.01006
  Sterimol/B4: 4.13687  Sterimol/L: 12.938 
 
 Surface and Volume Properties
  Accessible surface: 399.639  Positive charged surface: 203.644  Negative charged surface: 195.994  Volume: 192.75
  Hydrophobic surface: 337.729  Hydrophilic surface: 61.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.