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NCID-ZINC01605196

 MMsINC code: MMs02257462
Type: Neutral
Formula: C9H10N2OS2
SMILES:   S(CC=O)C(=S)NNc1ccccc1
InChI:   InChI=1/C9H10N2OS2/c12-6-7-14-9(13)11-10-8-4-2-1-3-5-8/h1-6,10H,7H2,(H,11,13)

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Potential Energy
Epot(MMFF94)=59.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.324 g/mol  logS: -3.41804  SlogP: 1.8201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0094412  Sterimol/B1: 2.42006  Sterimol/B2: 2.569  Sterimol/B3: 3.6171
  Sterimol/B4: 5.05166  Sterimol/L: 14.9167 
 
 Surface and Volume Properties
  Accessible surface: 427.189  Positive charged surface: 202.458  Negative charged surface: 224.731  Volume: 203.875
  Hydrophobic surface: 245.588  Hydrophilic surface: 181.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.