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ENAMINE-ZINC03336579

 MMsINC code: MMs01380220
Type: Neutral
Formula: C15H20N3O3S+
SMILES:   s1c2c(N=C(NC2=O)C[NH+]2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C15H19N3O3S/c1-2-21-15(20)10-4-3-6-18(8-10)9-12-16-11-5-7-22-13(11)14(19)17-12/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17,19)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=14.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.409 g/mol  logS: -2.91586  SlogP: 0.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781628  Sterimol/B1: 3.05378  Sterimol/B2: 3.84526  Sterimol/B3: 4.9421
  Sterimol/B4: 5.29477  Sterimol/L: 17.8869 
 
 Surface and Volume Properties
  Accessible surface: 577.19  Positive charged surface: 377.254  Negative charged surface: 199.936  Volume: 296.625
  Hydrophobic surface: 421.401  Hydrophilic surface: 155.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01380221
ENAMINE-ZINC03336579