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ASINEX-ZINC04160769

 MMsINC code: MMs00312093
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(cc2)C)CC1OCCC1)NCCCOCC
InChI:   InChI=1/C22H31N3O3S/c1-3-27-10-5-9-23-22(29)25(15-19-6-4-11-28-19)14-18-13-17-8-7-16(2)12-20(17)24-21(18)26/h7-8,12-13,19H,3-6,9-11,14-15H2,1-2H3,(H,23,29)(H,24,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -5.42672  SlogP: 3.11262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075494  Sterimol/B1: 2.45543  Sterimol/B2: 3.45049  Sterimol/B3: 6.5463
  Sterimol/B4: 9.443  Sterimol/L: 20.7604 
 
 Surface and Volume Properties
  Accessible surface: 751.206  Positive charged surface: 548.393  Negative charged surface: 202.813  Volume: 414.875
  Hydrophobic surface: 616.869  Hydrophilic surface: 134.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.