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MAYBRIDGE-ZINC01040200

 MMsINC code: MMs02153620
Type: Neutral
Formula: C20H14N4O3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NS(=O)(=O)c2c3nonc3ccc2)cc1)C
InChI:   InChI=1/C20H14N4O3S2/c1-12-5-10-15-17(11-12)28-20(21-15)13-6-8-14(9-7-13)24-29(25,26)18-4-2-3-16-19(18)23-27-22-16/h2-11,24H,1H3

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Potential Energy
Epot(MMFF94)=96.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.489 g/mol  logS: -7.34606  SlogP: 4.60872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931475  Sterimol/B1: 3.39111  Sterimol/B2: 4.78822  Sterimol/B3: 4.80164
  Sterimol/B4: 4.80484  Sterimol/L: 17.7296 
 
 Surface and Volume Properties
  Accessible surface: 634.547  Positive charged surface: 315.014  Negative charged surface: 319.533  Volume: 355.25
  Hydrophobic surface: 449.732  Hydrophilic surface: 184.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.