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NANOSIN-ZINC01507079

 MMsINC code: MMs02195308
Type: Neutral
Formula: C9H12NO3PS
SMILES:   S=P(OCc1ccc([N+](=O)[O-])cc1)(C)C
InChI:   InChI=1/C9H12NO3PS/c1-14(2,15)13-7-8-3-5-9(6-4-8)10(11)12/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.239 g/mol  logS: -3.16823  SlogP: 3.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102539  Sterimol/B1: 2.30677  Sterimol/B2: 2.83131  Sterimol/B3: 4.63614
  Sterimol/B4: 5.31021  Sterimol/L: 13.6729 
 
 Surface and Volume Properties
  Accessible surface: 448.661  Positive charged surface: 203.6  Negative charged surface: 245.06  Volume: 214.125
  Hydrophobic surface: 260.395  Hydrophilic surface: 188.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.