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CHEMDIV-ZINC06721236

 MMsINC code: MMs01000759
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1nc2c(nc1N1CCC(CC1)C)cccc2
InChI:   InChI=1/C24H28N4OS/c1-16-11-13-28(14-12-16)23-24(27-21-9-5-4-8-20(21)26-23)30-15-22(29)25-19-10-6-7-17(2)18(19)3/h4-10,16H,11-15H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=169.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -6.1556  SlogP: 5.21374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340054  Sterimol/B1: 3.2515  Sterimol/B2: 3.97554  Sterimol/B3: 6.01004
  Sterimol/B4: 8.4652  Sterimol/L: 18.0628 
 
 Surface and Volume Properties
  Accessible surface: 730.644  Positive charged surface: 490.517  Negative charged surface: 240.127  Volume: 415.125
  Hydrophobic surface: 618.685  Hydrophilic surface: 111.959
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.