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PUBCHEM-ZINC03638221

 MMsINC code: MMs03030367
Type: Neutral
Formula: C10H13ClNO5PS
SMILES:   Clc1cc([N+](=O)[O-])ccc1OP(=S)(OCC)OCC
InChI:   InChI=1/C10H13ClNO5PS/c1-3-15-18(19,16-4-2)17-10-6-5-8(12(13)14)7-9(10)11/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.709 g/mol  logS: -5.00024  SlogP: 3.9245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10366  Sterimol/B1: 2.23944  Sterimol/B2: 3.92427  Sterimol/B3: 4.96405
  Sterimol/B4: 8.09189  Sterimol/L: 14.5847 
 
 Surface and Volume Properties
  Accessible surface: 518.896  Positive charged surface: 255.331  Negative charged surface: 263.565  Volume: 261.125
  Hydrophobic surface: 341.223  Hydrophilic surface: 177.673
 
 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.