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APOLLO-ZINC00158753

MMsINC code: MMs00045098

Type: Neutral
Formula: C5H3NOS
SMILES:   s1cccc1N=C=O
InChI:   InChI=1/C5H3NOS/c7-4-6-5-2-1-3-8-5/h1-3H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.151 g/mol  logS: -1.2802  SlogP: 1.7154  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.53532e-07  Sterimol/B1: 2.18352  Sterimol/B2: 2.18648  Sterimol/B3: 3.31151
  Sterimol/B4: 3.90279  Sterimol/L: 9.68708 
 
 Surface and Volume Properties
  Accessible surface: 276.176  Positive charged surface: 117.402  Negative charged surface: 158.773  Volume: 107.875
  Hydrophobic surface: 180.995  Hydrophilic surface: 95.181
 
 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.