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ENAMINE-ZINC02632477

 MMsINC code: MMs01263237
Type: Ionized
Formula: C19H30N3O4S+
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C19H29N3O4S/c1-6-26-19(25)15-13(3)16(18(24)21(4)5)27-17(15)20-14(23)11-22-9-7-12(2)8-10-22/h12H,6-11H2,1-5H3,(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=48.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.532 g/mol  logS: -3.75732  SlogP: 1.18832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593737  Sterimol/B1: 2.18319  Sterimol/B2: 2.55969  Sterimol/B3: 5.24959
  Sterimol/B4: 11.6104  Sterimol/L: 17.1719 
 
 Surface and Volume Properties
  Accessible surface: 705.766  Positive charged surface: 543.216  Negative charged surface: 162.55  Volume: 391.625
  Hydrophobic surface: 558.549  Hydrophilic surface: 147.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01263236
ENAMINE-ZINC02632477