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ENAMINE-ZINC02634320

 MMsINC code: MMs01264481
Type: Neutral
Formula: C24H15ClF3N3O3S
SMILES:   Clc1ccc(cc1NC(=O)\C(=C\c1cc([N+](=O)[O-])c(Sc2ccc(cc2)C)cc1)
\C#N)C(F)(F)F
InChI:   InChI=1/C24H15ClF3N3O3S/c1-14-2-6-18(7-3-14)35-22-9-4-15(11-21(22)31(33)34)10-16(13-29)23(32)30-20-12-17(24(26,27)28)5-8-19(20)25/h2-12H,1H3,(H,30,32)/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.915 g/mol  logS: -10.1479  SlogP: 7.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284104  Sterimol/B1: 2.37678  Sterimol/B2: 3.39985  Sterimol/B3: 4.25234
  Sterimol/B4: 10.7103  Sterimol/L: 20.4733 
 
 Surface and Volume Properties
  Accessible surface: 754.398  Positive charged surface: 282.333  Negative charged surface: 472.065  Volume: 423
  Hydrophobic surface: 472.218  Hydrophilic surface: 282.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.