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NCID-ZINC00001277

 MMsINC code: MMs02212688
Type: Neutral
Formula: C10H13Cl2O3PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(OCC)OCC
InChI:   InChI=1/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.157 g/mol  logS: -4.9443  SlogP: 4.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106026  Sterimol/B1: 2.108  Sterimol/B2: 3.6417  Sterimol/B3: 4.87375
  Sterimol/B4: 7.65618  Sterimol/L: 14.765 
 
 Surface and Volume Properties
  Accessible surface: 502.107  Positive charged surface: 238.785  Negative charged surface: 263.321  Volume: 256.125
  Hydrophobic surface: 397.435  Hydrophilic surface: 104.672
 
 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.