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ENAMINE-ZINC03365906

 MMsINC code: MMs01398557
Type: Neutral
Formula: C19H23N3O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OC(C(=O)Nc1ccc(N(C)C)cc1)C)=O
InChI:   InChI=1/C19H23N3O4S/c1-12-5-10-16(27-12)19(25)20-11-17(23)26-13(2)18(24)21-14-6-8-15(9-7-14)22(3)4/h5-10,13H,11H2,1-4H3,(H,20,25)(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=105.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -4.31029  SlogP: 2.42272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023768  Sterimol/B1: 2.40027  Sterimol/B2: 4.04009  Sterimol/B3: 4.90238
  Sterimol/B4: 5.3746  Sterimol/L: 23.1436 
 
 Surface and Volume Properties
  Accessible surface: 697.813  Positive charged surface: 441.747  Negative charged surface: 256.066  Volume: 364.75
  Hydrophobic surface: 553.527  Hydrophilic surface: 144.286
 
 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.