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ASINEX-ZINC04127434

 MMsINC code: MMs00306464
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S=C(Nc1ccc(cc1)C)N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCCO
InChI:   InChI=1/C23H27N3O2S/c1-15-5-7-19(8-6-15)24-23(29)26(9-4-10-27)14-18-13-20-17(3)11-16(2)12-21(20)25-22(18)28/h5-8,11-13,27H,4,9-10,14H2,1-3H3,(H,24,29)(H,25,28)

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Potential Energy
Epot(MMFF94)=119.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.83101  SlogP: 4.02876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114135  Sterimol/B1: 2.60672  Sterimol/B2: 3.43193  Sterimol/B3: 5.48826
  Sterimol/B4: 9.53653  Sterimol/L: 17.5643 
 
 Surface and Volume Properties
  Accessible surface: 679.618  Positive charged surface: 437.159  Negative charged surface: 242.459  Volume: 402.125
  Hydrophobic surface: 533.132  Hydrophilic surface: 146.486
 
 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.