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ENAMINE-ZINC03336581

 MMsINC code: MMs01380222
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-/m1/s1

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Potential Energy
Epot(MMFF94)=13.7162 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: 0.127617  Sterimol/B1: 3.41371  Sterimol/B2: 3.8349  Sterimol/B3: 4.06422
  Sterimol/B4: 7.14163  Sterimol/L: 15.3961 
 
 Surface and Volume Properties
  Accessible surface: 572.166  Positive charged surface: 377.293  Negative charged surface: 194.873  Volume: 295.375
  Hydrophobic surface: 415.2  Hydrophilic surface: 156.966
 
 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


MMs01380223
ENAMINE-ZINC03336581