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CHEMDIV-ZINC03009601

 MMsINC code: MMs00901852
Type: Neutral
Formula: C24H26N4O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1n(nc2c1CS(=O)(=O)C2)-c1c
ccc(C)c1C
InChI:   InChI=1/C24H26N4O5S2/c1-16-6-5-7-22(17(16)2)28-23(20-14-34(30,31)15-21(20)26-28)25-24(29)18-8-10-19(11-9-18)35(32,33)27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=152.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.627 g/mol  logS: -5.28042  SlogP: 3.48714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588319  Sterimol/B1: 2.36946  Sterimol/B2: 4.05688  Sterimol/B3: 4.54531
  Sterimol/B4: 12.0554  Sterimol/L: 17.2572 
 
 Surface and Volume Properties
  Accessible surface: 761.825  Positive charged surface: 440.006  Negative charged surface: 321.819  Volume: 446.75
  Hydrophobic surface: 596.793  Hydrophilic surface: 165.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.