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CHEMSTAR-ZINC01182631

 MMsINC code: MMs01077605
Type: Neutral
Formula: C25H22N4O3S2
SMILES:   S(C(C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N4O3S2/c1-18-16-17-26-25(27-18)29-34(31,32)22-14-12-20(13-15-22)28-24(30)23(19-8-4-2-5-9-19)33-21-10-6-3-7-11-21/h2-17,23H,1H3,(H,28,30)(H,26,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.608 g/mol  logS: -7.65044  SlogP: 5.15342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783568  Sterimol/B1: 2.45708  Sterimol/B2: 3.0479  Sterimol/B3: 5.75379
  Sterimol/B4: 8.81635  Sterimol/L: 19.54 
 
 Surface and Volume Properties
  Accessible surface: 763.772  Positive charged surface: 423.506  Negative charged surface: 340.266  Volume: 440.625
  Hydrophobic surface: 600.909  Hydrophilic surface: 162.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.