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MAYBRIDGE-ZINC04200662

 MMsINC code: MMs02162514
Type: Neutral
Formula: C6H5NOS
SMILES:   s1cc(cc1N=C=O)C
InChI:   InChI=1/C6H5NOS/c1-5-2-6(7-4-8)9-3-5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.178 g/mol  logS: -1.44067  SlogP: 2.02382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212247  Sterimol/B1: 2.18226  Sterimol/B2: 2.51186  Sterimol/B3: 3.04086
  Sterimol/B4: 4.04871  Sterimol/L: 10.8393 
 
 Surface and Volume Properties
  Accessible surface: 306.544  Positive charged surface: 146.885  Negative charged surface: 159.659  Volume: 125.875
  Hydrophobic surface: 210.874  Hydrophilic surface: 95.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.