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ENAMINE-ZINC03300940

 MMsINC code: MMs01358556
Type: Neutral
Formula: C14H8ClNO4S
SMILES:   Clc1sc(cc1)C=1COC(=O)C=1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H8ClNO4S/c15-12-6-5-11(21-12)10-7-20-14(17)13(10)8-1-3-9(4-2-8)16(18)19/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.74 g/mol  logS: -5.8508  SlogP: 3.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14368  Sterimol/B1: 2.99252  Sterimol/B2: 4.29086  Sterimol/B3: 4.36547
  Sterimol/B4: 7.64257  Sterimol/L: 12.2344 
 
 Surface and Volume Properties
  Accessible surface: 497.301  Positive charged surface: 189.106  Negative charged surface: 308.195  Volume: 258.875
  Hydrophobic surface: 334.135  Hydrophilic surface: 163.166
 
 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.