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NCID-ZINC01563331

 MMsINC code: MMs02225131
Type: Neutral
Formula: C9H11NS
SMILES:   S(NCC=C)c1ccccc1
InChI:   InChI=1/C9H11NS/c1-2-8-10-11-9-6-4-3-5-7-9/h2-7,10H,1,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -2.5998  SlogP: 2.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252094  Sterimol/B1: 2.37813  Sterimol/B2: 3.16689  Sterimol/B3: 3.51454
  Sterimol/B4: 4.38085  Sterimol/L: 13.1144 
 
 Surface and Volume Properties
  Accessible surface: 387.285  Positive charged surface: 207.484  Negative charged surface: 179.8  Volume: 173.5
  Hydrophobic surface: 313.881  Hydrophilic surface: 73.404
 
 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.