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ENAMINE-ZINC04836058

 MMsINC code: MMs01555779
Type: Neutral
Formula: C14H17N3O4S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C14H17N3O4S/c1-9-6-17(7-10(2)20-9)12(18)8-22-14-16-15-13(21-14)11-4-3-5-19-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.373 g/mol  logS: -5.55498  SlogP: 2.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03546  Sterimol/B1: 2.20394  Sterimol/B2: 3.33122  Sterimol/B3: 4.92643
  Sterimol/B4: 5.84984  Sterimol/L: 17.8904 
 
 Surface and Volume Properties
  Accessible surface: 558.586  Positive charged surface: 319.526  Negative charged surface: 239.06  Volume: 288
  Hydrophobic surface: 357.931  Hydrophilic surface: 200.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.