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AURORAFEINCHEMIE-ZINC04730651

 MMsINC code: MMs00470578
Type: Neutral
Formula: C17H18N4S
SMILES:   S1Cc2c(CC1(C)C)c1c([nH]nc1N)nc2-c1ccccc1
InChI:   InChI=1/C17H18N4S/c1-17(2)8-11-12(9-22-17)14(10-6-4-3-5-7-10)19-16-13(11)15(18)20-21-16/h3-7H,8-9H2,1-2H3,(H3,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.425 g/mol  logS: -5.87757  SlogP: 4.04137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759129  Sterimol/B1: 2.55959  Sterimol/B2: 2.68541  Sterimol/B3: 4.02826
  Sterimol/B4: 8.51506  Sterimol/L: 13.5257 
 
 Surface and Volume Properties
  Accessible surface: 516.618  Positive charged surface: 313.85  Negative charged surface: 195.649  Volume: 290.125
  Hydrophobic surface: 306.689  Hydrophilic surface: 209.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.