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ENAMINE-ZINC00142775

 MMsINC code: MMs01225402
Type: Neutral
Formula: C15H23N2O3S+
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+]1CCCC1
InChI:   InChI=1/C15H22N2O3S/c1-4-20-15(19)13-10(2)11(3)21-14(13)16-12(18)9-17-7-5-6-8-17/h4-9H2,1-3H3,(H,16,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.426 g/mol  logS: -3.16066  SlogP: 1.15884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525051  Sterimol/B1: 2.5537  Sterimol/B2: 2.75886  Sterimol/B3: 4.23901
  Sterimol/B4: 9.88869  Sterimol/L: 15.3464 
 
 Surface and Volume Properties
  Accessible surface: 578.926  Positive charged surface: 419.677  Negative charged surface: 159.25  Volume: 304
  Hydrophobic surface: 476.68  Hydrophilic surface: 102.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01225403
ENAMINE-ZINC00142775