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NCID-ZINC01569026

 MMsINC code: MMs02229719
Type: Neutral
Formula: C9H11NS2
SMILES:   S(Cc1ccccc1)C(=S)NC
InChI:   InChI=1/C9H11NS2/c1-10-9(11)12-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=28.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.326 g/mol  logS: -3.81381  SlogP: 2.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509103  Sterimol/B1: 2.88449  Sterimol/B2: 3.61824  Sterimol/B3: 3.61852
  Sterimol/B4: 4.20478  Sterimol/L: 13.9552 
 
 Surface and Volume Properties
  Accessible surface: 405.445  Positive charged surface: 235.91  Negative charged surface: 169.534  Volume: 190.75
  Hydrophobic surface: 287.814  Hydrophilic surface: 117.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.