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MAYBRIDGE-ZINC01034878

 MMsINC code: MMs02151022
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cccc1-c1ccc(cc1)CNC(=O)c1cnn(c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O2S/c1-16-21(15-25-26(16)19-9-11-20(28-2)12-10-19)23(27)24-14-17-5-7-18(8-6-17)22-4-3-13-29-22/h3-13,15H,14H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -5.86552  SlogP: 5.11422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271413  Sterimol/B1: 2.17222  Sterimol/B2: 3.2791  Sterimol/B3: 4.51525
  Sterimol/B4: 6.45827  Sterimol/L: 23.6584 
 
 Surface and Volume Properties
  Accessible surface: 707.546  Positive charged surface: 405.057  Negative charged surface: 302.488  Volume: 386
  Hydrophobic surface: 635.859  Hydrophilic surface: 71.687
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.