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NCID-ZINC01860193

 MMsINC code: MMs02373362
Type: Neutral
Formula: C8H8ClO3PS
SMILES:   Clc1ccc(OP2(SCCO2)=O)cc1
InChI:   InChI=1/C8H8ClO3PS/c9-7-1-3-8(4-2-7)12-13(10)11-5-6-14-13/h1-4H,5-6H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.642 g/mol  logS: -3.30039  SlogP: 2.5201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468594  Sterimol/B1: 2.52443  Sterimol/B2: 2.63357  Sterimol/B3: 3.31285
  Sterimol/B4: 5.18935  Sterimol/L: 13.3736 
 
 Surface and Volume Properties
  Accessible surface: 409.737  Positive charged surface: 193.083  Negative charged surface: 216.653  Volume: 196.25
  Hydrophobic surface: 314.796  Hydrophilic surface: 94.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.