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CHEMBRIDGE-ZINC01165485

 MMsINC code: MMs00677651
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)C)C1=Nc2c(cc(OC)c(OC)c2)C(=O)N1CC
InChI:   InChI=1/C21H23N3O4S/c1-5-24-20(26)15-10-17(27-3)18(28-4)11-16(15)23-21(24)29-12-19(25)22-14-8-6-13(2)7-9-14/h6-11H,5,12H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=92.5849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -6.03162  SlogP: 3.84732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148103  Sterimol/B1: 2.10062  Sterimol/B2: 2.51984  Sterimol/B3: 3.46619
  Sterimol/B4: 11.1858  Sterimol/L: 21.3939 
 
 Surface and Volume Properties
  Accessible surface: 705.359  Positive charged surface: 493.751  Negative charged surface: 211.608  Volume: 381.875
  Hydrophobic surface: 563.086  Hydrophilic surface: 142.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.