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NCID-ZINC05125193

 MMsINC code: MMs02444300
Type: Neutral
Formula: C9H11NS
SMILES:   S(N=C(C)C)c1ccccc1
InChI:   InChI=1/C9H11NS/c1-8(2)10-11-9-6-4-3-5-7-9/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -2.95904  SlogP: 3.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151023  Sterimol/B1: 2.37335  Sterimol/B2: 2.51184  Sterimol/B3: 2.5966
  Sterimol/B4: 5.26007  Sterimol/L: 12.3106 
 
 Surface and Volume Properties
  Accessible surface: 381.2  Positive charged surface: 216.9  Negative charged surface: 164.3  Volume: 172.125
  Hydrophobic surface: 370.907  Hydrophilic surface: 10.293
 
 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.