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NCID-ZINC01656188

 MMsINC code: MMs02294705
Type: Neutral
Formula: C10H13NS2
SMILES:   S(\C(\SC)=N/c1ccccc1)CC
InChI:   InChI=1/C10H13NS2/c1-3-13-10(12-2)11-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.353 g/mol  logS: -4.26341  SlogP: 3.7902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874705  Sterimol/B1: 2.54142  Sterimol/B2: 2.91619  Sterimol/B3: 3.29842
  Sterimol/B4: 7.16412  Sterimol/L: 12.9041 
 
 Surface and Volume Properties
  Accessible surface: 434.36  Positive charged surface: 259.789  Negative charged surface: 174.571  Volume: 209.25
  Hydrophobic surface: 356.79  Hydrophilic surface: 77.57
 
 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.