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CHEMBRIDGE-ZINC02721351

 MMsINC code: MMs00713948
Type: Neutral
Formula: C23H23N3OS
SMILES:   s1cccc1C(=O)NC(C)c1nc2c(n1Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C23H23N3OS/c1-15-10-11-16(2)18(13-15)14-26-20-8-5-4-7-19(20)25-22(26)17(3)24-23(27)21-9-6-12-28-21/h4-13,17H,14H2,1-3H3,(H,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -6.29406  SlogP: 5.61584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184377  Sterimol/B1: 2.491  Sterimol/B2: 4.44677  Sterimol/B3: 4.79306
  Sterimol/B4: 9.2781  Sterimol/L: 15.9185 
 
 Surface and Volume Properties
  Accessible surface: 629.996  Positive charged surface: 332.534  Negative charged surface: 297.463  Volume: 382.875
  Hydrophobic surface: 561.03  Hydrophilic surface: 68.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.