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ASINEX-ZINC04161964

 MMsINC code: MMs00313041
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S=C(Nc1ccc(cc1)CC)N(CC1=Cc2c(NC1=O)c(ccc2C)C)CCO
InChI:   InChI=1/C23H27N3O2S/c1-4-17-7-9-19(10-8-17)24-23(29)26(11-12-27)14-18-13-20-15(2)5-6-16(3)21(20)25-22(18)28/h5-10,13,27H,4,11-12,14H2,1-3H3,(H,24,29)(H,25,28)

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Potential Energy
Epot(MMFF94)=137.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.83101  SlogP: 3.89261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578858  Sterimol/B1: 3.46881  Sterimol/B2: 4.61423  Sterimol/B3: 5.13551
  Sterimol/B4: 7.39671  Sterimol/L: 19.3248 
 
 Surface and Volume Properties
  Accessible surface: 692.194  Positive charged surface: 458.409  Negative charged surface: 233.784  Volume: 401.875
  Hydrophobic surface: 539.903  Hydrophilic surface: 152.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.