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ASINEX-ZINC00878948

 MMsINC code: MMs00204956
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC1OCCC1)NC
InChI:   InChI=1/C19H25N3O2S/c1-12-7-14-9-15(18(23)21-17(14)8-13(12)2)10-22(19(25)20-3)11-16-5-4-6-24-16/h7-9,16H,4-6,10-11H2,1-3H3,(H,20,25)(H,21,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.22902  SlogP: 2.62424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534665  Sterimol/B1: 3.44556  Sterimol/B2: 4.55309  Sterimol/B3: 5.31989
  Sterimol/B4: 5.44902  Sterimol/L: 16.6429 
 
 Surface and Volume Properties
  Accessible surface: 616.073  Positive charged surface: 432.934  Negative charged surface: 183.139  Volume: 348.875
  Hydrophobic surface: 496.315  Hydrophilic surface: 119.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.