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ENAMINE-ZINC03225309

 MMsINC code: MMs01315695
Type: Neutral
Formula: C15H20N4OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C(C)C)c1nncn1C
InChI:   InChI=1/C15H20N4OS/c1-10(2)12-7-5-6-11(3)14(12)17-13(20)8-21-15-18-16-9-19(15)4/h5-7,9-10H,8H2,1-4H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -4.84834  SlogP: 3.33692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831513  Sterimol/B1: 2.41251  Sterimol/B2: 3.11886  Sterimol/B3: 4.20572
  Sterimol/B4: 7.98163  Sterimol/L: 15.8631 
 
 Surface and Volume Properties
  Accessible surface: 563.199  Positive charged surface: 370.994  Negative charged surface: 192.205  Volume: 298.125
  Hydrophobic surface: 414.524  Hydrophilic surface: 148.675
 
 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.