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CHEMBRIDGE-ZINC02464449

 MMsINC code: MMs00709622
Type: Neutral
Formula: C21H19NO3S2
SMILES:   s1c(ccc1SC(CC(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C21H19NO3S2/c1-2-18-11-12-21(26-18)27-20(14-19(23)15-7-4-3-5-8-15)16-9-6-10-17(13-16)22(24)25/h3-13,20H,2,14H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -7.42575  SlogP: 6.42057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891039  Sterimol/B1: 2.44873  Sterimol/B2: 3.27291  Sterimol/B3: 5.51773
  Sterimol/B4: 8.87569  Sterimol/L: 17.5549 
 
 Surface and Volume Properties
  Accessible surface: 645.02  Positive charged surface: 332.128  Negative charged surface: 312.892  Volume: 366.125
  Hydrophobic surface: 500.546  Hydrophilic surface: 144.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.