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IBS-ZINC03154348

 MMsINC code: MMs01870597
Type: Ionized
Formula: C25H18NO3S-
SMILES:   s1cc(-c2ccc(cc2)C)c(C(=O)[O-])c1NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H19NO3S/c1-16-7-9-19(10-8-16)21-15-30-24(22(21)25(28)29)26-23(27)20-13-11-18(12-14-20)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)(H,28,29)/p-1

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Potential Energy
Epot(MMFF94)=82.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -8.87641  SlogP: 5.00632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176766  Sterimol/B1: 3.18322  Sterimol/B2: 3.2529  Sterimol/B3: 3.40649
  Sterimol/B4: 6.61538  Sterimol/L: 22.434 
 
 Surface and Volume Properties
  Accessible surface: 696.784  Positive charged surface: 349.202  Negative charged surface: 342.769  Volume: 390.875
  Hydrophobic surface: 595.074  Hydrophilic surface: 101.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01870596
IBS-ZINC03154348