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ENAMINE-ZINC04937289

 MMsINC code: MMs01567415
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NCC(C)C)C1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C15H19N3O2S/c1-10(2)8-16-13(19)9-21-15-17-12-7-5-4-6-11(12)14(20)18(15)3/h4-7,10H,8-9H2,1-3H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.03662  SlogP: 2.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194012  Sterimol/B1: 2.38607  Sterimol/B2: 3.75901  Sterimol/B3: 5.29471
  Sterimol/B4: 5.53458  Sterimol/L: 17.0618 
 
 Surface and Volume Properties
  Accessible surface: 564.318  Positive charged surface: 378.305  Negative charged surface: 186.013  Volume: 291.875
  Hydrophobic surface: 408.655  Hydrophilic surface: 155.663
 
 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.