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ENAMINE-ZINC02633934

 MMsINC code: MMs01264221
Type: Neutral
Formula: C18H13N5O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C18H13N5O3S2/c24-17(12-2-7-15-16(10-12)27-11-21-15)22-13-3-5-14(6-4-13)28(25,26)23-18-19-8-1-9-20-18/h1-11H,(H,22,24)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=37.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.466 g/mol  logS: -5.20642  SlogP: 3.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291507  Sterimol/B1: 2.55464  Sterimol/B2: 2.88606  Sterimol/B3: 3.99581
  Sterimol/B4: 8.15132  Sterimol/L: 18.2068 
 
 Surface and Volume Properties
  Accessible surface: 621.392  Positive charged surface: 343.69  Negative charged surface: 277.702  Volume: 340.5
  Hydrophobic surface: 413.09  Hydrophilic surface: 208.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.