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ENAMINE-ZINC05210428

 MMsINC code: MMs01597020
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NCC(C)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C15H19N3O2S/c1-10(2)8-16-13(19)9-21-15-18-17-14(20-15)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -6.35229  SlogP: 2.90932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105522  Sterimol/B1: 2.8014  Sterimol/B2: 3.20352  Sterimol/B3: 3.57335
  Sterimol/B4: 3.93078  Sterimol/L: 20.9912 
 
 Surface and Volume Properties
  Accessible surface: 592.68  Positive charged surface: 350.085  Negative charged surface: 242.595  Volume: 293
  Hydrophobic surface: 400.385  Hydrophilic surface: 192.295
 
 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.