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CHEMBRIDGE-ZINC01144983

 MMsINC code: MMs00671116
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nnc(n1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C24H28N4OS/c1-17-12-14-21(15-13-17)28-23(20-10-5-4-6-11-20)25-26-24(28)30-16-22(29)27-18(2)8-7-9-19(27)3/h4-6,10-15,18-19H,7-9,16H2,1-3H3/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -7.95912  SlogP: 5.12432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342862  Sterimol/B1: 2.28746  Sterimol/B2: 3.3225  Sterimol/B3: 3.60349
  Sterimol/B4: 10.6362  Sterimol/L: 18.5857 
 
 Surface and Volume Properties
  Accessible surface: 695.451  Positive charged surface: 440.222  Negative charged surface: 255.23  Volume: 409.375
  Hydrophobic surface: 589.194  Hydrophilic surface: 106.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.