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PUBCHEM-ZINC05840679

 MMsINC code: MMs03410611
Type: Neutral
Formula: C14H12Cl2NO5PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(Oc1ccc([N+](=O)[O-])cc1)OCC
InChI:   InChI=1/C14H12Cl2NO5PS/c1-2-20-23(24,22-14-8-3-10(15)9-13(14)16)21-12-6-4-11(5-7-12)17(18)19/h3-9H,2H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=96.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.198 g/mol  logS: -7.1094  SlogP: 5.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129375  Sterimol/B1: 2.31792  Sterimol/B2: 3.66121  Sterimol/B3: 5.22226
  Sterimol/B4: 9.90958  Sterimol/L: 15.6027 
 
 Surface and Volume Properties
  Accessible surface: 588.607  Positive charged surface: 232.16  Negative charged surface: 356.447  Volume: 318.5
  Hydrophobic surface: 443.046  Hydrophilic surface: 145.561
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.