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CHEMBRIDGE-ZINC00952346

 MMsINC code: MMs00648038
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCc1ccccc1)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H21N3O2S/c1-15-8-9-18(10-16(15)2)19-13-29-22-21(19)23(28)26(14-25-22)12-20(27)24-11-17-6-4-3-5-7-17/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.26144  SlogP: 4.73034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334624  Sterimol/B1: 2.00892  Sterimol/B2: 2.90076  Sterimol/B3: 3.73942
  Sterimol/B4: 10.2592  Sterimol/L: 18.8738 
 
 Surface and Volume Properties
  Accessible surface: 688.989  Positive charged surface: 392.767  Negative charged surface: 296.222  Volume: 382.875
  Hydrophobic surface: 584.964  Hydrophilic surface: 104.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.