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IBS-ZINC02412299

 MMsINC code: MMs01855601
Type: Neutral
Formula: C21H18N4O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(nc1Nc1ccc(cc1)C(OCC)=O)cccc2
InChI:   InChI=1/C21H18N4O4S2/c1-2-29-21(26)14-9-11-15(12-10-14)22-19-20(24-17-7-4-3-6-16(17)23-19)25-31(27,28)18-8-5-13-30-18/h3-13H,2H2,1H3,(H,22,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=115.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.531 g/mol  logS: -5.26271  SlogP: 4.4124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526352  Sterimol/B1: 3.2399  Sterimol/B2: 4.20904  Sterimol/B3: 5.27368
  Sterimol/B4: 7.99384  Sterimol/L: 19.5741 
 
 Surface and Volume Properties
  Accessible surface: 703.444  Positive charged surface: 379.362  Negative charged surface: 324.082  Volume: 392
  Hydrophobic surface: 521.818  Hydrophilic surface: 181.626
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.