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ASINEX-ZINC04127656

 MMsINC code: MMs00306543
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S=C(Nc1ccc(cc1)C)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO
InChI:   InChI=1/C23H27N3O2S/c1-15-5-7-20(8-6-15)24-23(29)26(9-4-10-27)14-19-13-18-11-16(2)17(3)12-21(18)25-22(19)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)=122.248 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: 0.101084  Sterimol/B1: 2.39526  Sterimol/B2: 3.83059  Sterimol/B3: 5.33924
  Sterimol/B4: 10.0866  Sterimol/L: 17.4702 
 
 Surface and Volume Properties
  Accessible surface: 685.637  Positive charged surface: 439.603  Negative charged surface: 246.034  Volume: 401.25
  Hydrophobic surface: 535.739  Hydrophilic surface: 149.898
 
 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.