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IFLAB-ZINC04940828

 MMsINC code: MMs02068111
Type: Neutral
Formula: C18H15N3O4S2
SMILES:   s1c2cc(ccc2nc1NC(=O)C(N1S(=O)(=O)c2c(cccc2)C1=O)C)C
InChI:   InChI=1/C18H15N3O4S2/c1-10-7-8-13-14(9-10)26-18(19-13)20-16(22)11(2)21-17(23)12-5-3-4-6-15(12)27(21,24)25/h3-9,11H,1-2H3,(H,19,20,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -5.91088  SlogP: 2.77642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437269  Sterimol/B1: 3.69337  Sterimol/B2: 3.71524  Sterimol/B3: 4.29963
  Sterimol/B4: 6.36743  Sterimol/L: 18.3621 
 
 Surface and Volume Properties
  Accessible surface: 620.747  Positive charged surface: 303.247  Negative charged surface: 317.5  Volume: 337.625
  Hydrophobic surface: 457.718  Hydrophilic surface: 163.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.