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ENAMINE-ZINC03462311

 MMsINC code: MMs01457855
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1ccc(C#N)c1NC(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C19H19N3O4S/c1-12(2)16(22-17(24)13-6-4-3-5-7-13)19(25)26-11-15(23)21-18-14(10-20)8-9-27-18/h3-9,12,16H,11H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.9823  SlogP: 2.55608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388763  Sterimol/B1: 2.19439  Sterimol/B2: 3.64824  Sterimol/B3: 5.32952
  Sterimol/B4: 6.81304  Sterimol/L: 20.5412 
 
 Surface and Volume Properties
  Accessible surface: 658.641  Positive charged surface: 355.99  Negative charged surface: 302.65  Volume: 352.375
  Hydrophobic surface: 450.357  Hydrophilic surface: 208.284
 
 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.