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PUBCHEM-ZINC01200294

 MMsINC code: MMs02786847
Type: Neutral
Formula: C27H22N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2C)C)c
c1
InChI:   InChI=1/C27H22N4O3S2/c1-17-7-12-21(18(2)15-17)25-16-23(22-5-3-4-6-24(22)30-25)26(32)29-19-8-10-20(11-9-19)36(33,34)31-27-28-13-14-35-27/h3-16H,1-2H3,(H,28,31)(H,29,32)

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Potential Energy
Epot(MMFF94)=121.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.63 g/mol  logS: -8.41964  SlogP: 6.02824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396319  Sterimol/B1: 2.16805  Sterimol/B2: 3.32621  Sterimol/B3: 4.37564
  Sterimol/B4: 12.4706  Sterimol/L: 18.0123 
 
 Surface and Volume Properties
  Accessible surface: 781.103  Positive charged surface: 416.844  Negative charged surface: 355.563  Volume: 459.125
  Hydrophobic surface: 627.171  Hydrophilic surface: 153.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.