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ENAMINE-ZINC03580245

 MMsINC code: MMs01517197
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NC(CC)CC)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H19N3O2S/c1-3-12(4-2)16-13(19)10-21-15-18-17-14(20-15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -6.20558  SlogP: 3.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028792  Sterimol/B1: 2.30707  Sterimol/B2: 2.80991  Sterimol/B3: 3.93067
  Sterimol/B4: 6.99524  Sterimol/L: 18.8794 
 
 Surface and Volume Properties
  Accessible surface: 580.122  Positive charged surface: 346.365  Negative charged surface: 233.757  Volume: 293.125
  Hydrophobic surface: 404.878  Hydrophilic surface: 175.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.