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IFLAB-ZINC02709529

 MMsINC code: MMs01997953
Type: Neutral
Formula: C19H15N5O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1
InChI:   InChI=1/C19H15N5O3S2/c1-12-8-9-20-19(22-12)24-29(26,27)15-5-3-14(4-6-15)23-18(25)13-2-7-16-17(10-13)28-11-21-16/h2-11H,1H3,(H,23,25)(H,20,22,24)

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Potential Energy
Epot(MMFF94)=37.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.493 g/mol  logS: -5.51981  SlogP: 3.44782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531259  Sterimol/B1: 2.41309  Sterimol/B2: 2.49239  Sterimol/B3: 5.5619
  Sterimol/B4: 8.72526  Sterimol/L: 18.6488 
 
 Surface and Volume Properties
  Accessible surface: 655.323  Positive charged surface: 356.056  Negative charged surface: 299.267  Volume: 359.125
  Hydrophobic surface: 455.942  Hydrophilic surface: 199.381
 
 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.