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CHEMBLOCK-ZINC04558402

 MMsINC code: MMs00557085
Type: Neutral
Formula: C16H15N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C16H15N3O4S2/c20-15(21)9-12(11-5-2-1-3-6-11)10-17-25(22,23)14-8-4-7-13-16(14)19-24-18-13/h1-8,12,17H,9-10H2,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.445 g/mol  logS: -3.3143  SlogP: 2.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104056  Sterimol/B1: 2.39194  Sterimol/B2: 3.81935  Sterimol/B3: 3.95348
  Sterimol/B4: 7.81432  Sterimol/L: 14.0493 
 
 Surface and Volume Properties
  Accessible surface: 563.119  Positive charged surface: 310.825  Negative charged surface: 252.294  Volume: 313.5
  Hydrophobic surface: 313.544  Hydrophilic surface: 249.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00557086
CHEMBLOCK-ZINC04558402