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IBS-ZINC02374961

 MMsINC code: MMs01846865
Type: Neutral
Formula: C16H16N6O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1C)-c1ncccc1
InChI:   InChI=1/C16H16N6O3S2/c1-22-15(13-4-2-3-9-18-13)20-21-16(22)26-10-14(23)19-11-5-7-12(8-6-11)27(17,24)25/h2-9H,10H2,1H3,(H,19,23)(H2,17,24,25)

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Potential Energy
Epot(MMFF94)=55.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.475 g/mol  logS: -5.11989  SlogP: 1.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104013  Sterimol/B1: 1.98553  Sterimol/B2: 3.08827  Sterimol/B3: 3.17305
  Sterimol/B4: 5.99901  Sterimol/L: 22.6727 
 
 Surface and Volume Properties
  Accessible surface: 650.081  Positive charged surface: 383.408  Negative charged surface: 266.673  Volume: 341.25
  Hydrophobic surface: 397.64  Hydrophilic surface: 252.441
 
 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


MMs01846866
IBS-ZINC02374961