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IBS-ZINC02412641

 MMsINC code: MMs01855738
Type: Neutral
Formula: C25H23N5O2S2
SMILES:   s1cccc1S(=O)(=O)c1c2nc3c(nc2n(\N=C\c2ccc(cc2)C(C)(C)C)c1N)cc
cc3
InChI:   InChI=1/C25H23N5O2S2/c1-25(2,3)17-12-10-16(11-13-17)15-27-30-23(26)22(34(31,32)20-9-6-14-33-20)21-24(30)29-19-8-5-4-7-18(19)28-21/h4-15H,26H2,1-3H3/b27-15+

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Potential Energy
Epot(MMFF94)=171.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.624 g/mol  logS: -8.53483  SlogP: 5.2407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060697  Sterimol/B1: 3.89559  Sterimol/B2: 4.24541  Sterimol/B3: 6.37565
  Sterimol/B4: 7.72866  Sterimol/L: 18.9258 
 
 Surface and Volume Properties
  Accessible surface: 769.142  Positive charged surface: 408.373  Negative charged surface: 360.769  Volume: 443.875
  Hydrophobic surface: 579.756  Hydrophilic surface: 189.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.