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ENAMINE-ZINC03888913

 MMsINC code: MMs01529952
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(OC)=O)c1ccc(N)cc1
InChI:   InChI=1/C13H18N2O4S/c1-19-13(16)10-3-2-8-15(9-10)20(17,18)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9,14H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -1.73635  SlogP: 0.8425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173912  Sterimol/B1: 2.16208  Sterimol/B2: 3.5841  Sterimol/B3: 5.03482
  Sterimol/B4: 7.20103  Sterimol/L: 13.658 
 
 Surface and Volume Properties
  Accessible surface: 502.759  Positive charged surface: 344.718  Negative charged surface: 158.041  Volume: 267
  Hydrophobic surface: 349.366  Hydrophilic surface: 153.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.