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CHEMDIV-ZINC02960161

 MMsINC code: MMs00898616
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC(CCc1ccccc1)C)(C)C
InChI:   InChI=1/C23H29N3O3S/c1-17(13-14-18-9-5-4-6-10-18)24-22(27)16-23(2,3)15-21-25-19-11-7-8-12-20(19)30(28,29)26-21/h4-12,17H,13-16H2,1-3H3,(H,24,27)(H,25,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=70.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -5.61016  SlogP: 3.95237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626302  Sterimol/B1: 2.31704  Sterimol/B2: 2.43182  Sterimol/B3: 5.62126
  Sterimol/B4: 7.39876  Sterimol/L: 21.1362 
 
 Surface and Volume Properties
  Accessible surface: 721.184  Positive charged surface: 419.48  Negative charged surface: 301.705  Volume: 407.5
  Hydrophobic surface: 552.9  Hydrophilic surface: 168.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.