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APOLLO-ZINC00158759

 MMsINC code: MMs00045100
Type: Neutral
Formula: C5H3NOS
SMILES:   s1cc(N=C=O)cc1
InChI:   InChI=1/C5H3NOS/c7-4-6-5-1-2-8-3-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.151 g/mol  logS: -0.96894  SlogP: 1.7154  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.11145e-07  Sterimol/B1: 2.18354  Sterimol/B2: 2.18646  Sterimol/B3: 2.53633
  Sterimol/B4: 4.73127  Sterimol/L: 9.88938 
 
 Surface and Volume Properties
  Accessible surface: 279.386  Positive charged surface: 108.888  Negative charged surface: 170.498  Volume: 109.625
  Hydrophobic surface: 184.072  Hydrophilic surface: 95.314
 
 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.