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NCID-ZINC01760692

 MMsINC code: MMs02367114
Type: Neutral
Formula: C10H9NO3S
SMILES:   S(C(=O)\C=C\C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9NO3S/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h2-7H,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.252 g/mol  logS: -4.41045  SlogP: 2.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561813  Sterimol/B1: 2.61209  Sterimol/B2: 3.51758  Sterimol/B3: 3.96218
  Sterimol/B4: 4.34603  Sterimol/L: 14.5742 
 
 Surface and Volume Properties
  Accessible surface: 430.107  Positive charged surface: 185.15  Negative charged surface: 244.957  Volume: 196.875
  Hydrophobic surface: 268.629  Hydrophilic surface: 161.478
 
 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.