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NCID-ZINC02025019

 MMsINC code: MMs02378059
Type: Neutral
Formula: C10H11NS2
SMILES:   S1CCCSC1=Nc1ccccc1
InChI:   InChI=1/C10H11NS2/c1-2-5-9(6-3-1)11-10-12-7-4-8-13-10/h1-3,5-6H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.337 g/mol  logS: -4.28681  SlogP: 3.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967607  Sterimol/B1: 2.75718  Sterimol/B2: 3.30185  Sterimol/B3: 4.21172
  Sterimol/B4: 4.34089  Sterimol/L: 12.1011 
 
 Surface and Volume Properties
  Accessible surface: 397.87  Positive charged surface: 227.172  Negative charged surface: 170.699  Volume: 196
  Hydrophobic surface: 317.435  Hydrophilic surface: 80.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.