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PUBCHEM-ZINC05998541

 MMsINC code: MMs03482561
Type: Neutral
Formula: C13H11Cl2O2PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(OC)c1ccccc1
InChI:   InChI=1/C13H11Cl2O2PS/c1-16-18(19,11-5-3-2-4-6-11)17-13-8-7-10(14)9-12(13)15/h2-9H,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.175 g/mol  logS: -5.85918  SlogP: 4.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943736  Sterimol/B1: 2.43488  Sterimol/B2: 3.24254  Sterimol/B3: 4.206
  Sterimol/B4: 7.95969  Sterimol/L: 15.235 
 
 Surface and Volume Properties
  Accessible surface: 505.687  Positive charged surface: 227.539  Negative charged surface: 278.148  Volume: 276.125
  Hydrophobic surface: 459.226  Hydrophilic surface: 46.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.