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APOLLO-ZINC00162982

 MMsINC code: MMs00046933
Type: Neutral
Formula: C9H9ClNO4PS
SMILES:   Clc1cc2c(onc2OP(=S)(OC)OC)cc1
InChI:   InChI=1/C9H9ClNO4PS/c1-12-16(17,13-2)15-9-7-5-6(10)3-4-8(7)14-11-9/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.667 g/mol  logS: -4.35988  SlogP: 3.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790106  Sterimol/B1: 2.47755  Sterimol/B2: 3.01559  Sterimol/B3: 4.0748
  Sterimol/B4: 6.84889  Sterimol/L: 12.3265 
 
 Surface and Volume Properties
  Accessible surface: 457.633  Positive charged surface: 240.1  Negative charged surface: 214.256  Volume: 229.25
  Hydrophobic surface: 363.976  Hydrophilic surface: 93.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.