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ENAMINE-ZINC03410560

 MMsINC code: MMs01425450
Type: Neutral
Formula: C23H17N3O2S
SMILES:   s1cccc1-c1nn(cc1C(Oc1ccc(cc1)-c1ccccc1)=O)CCC#N
InChI:   InChI=1/C23H17N3O2S/c24-13-5-14-26-16-20(22(25-26)21-8-4-15-29-21)23(27)28-19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-4,6-12,15-16H,5,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.474 g/mol  logS: -6.53239  SlogP: 5.67788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513114  Sterimol/B1: 3.52611  Sterimol/B2: 4.07855  Sterimol/B3: 5.42999
  Sterimol/B4: 7.08963  Sterimol/L: 21.0141 
 
 Surface and Volume Properties
  Accessible surface: 698.833  Positive charged surface: 358.368  Negative charged surface: 328.166  Volume: 376.25
  Hydrophobic surface: 570.209  Hydrophilic surface: 128.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.