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ASINEX-ZINC00826908

 MMsINC code: MMs00183434
Type: Neutral
Formula: C27H24N4O4S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1[nH]c2cc(NS(=O)(=O)c3ccc(cc3)C)ccc2n
1)c1ccc(cc1)C
InChI:   InChI=1/C27H24N4O4S2/c1-18-3-12-23(13-4-18)36(32,33)30-21-9-7-20(8-10-21)27-28-25-16-11-22(17-26(25)29-27)31-37(34,35)24-14-5-19(2)6-15-24/h3-17,30-31H,1-2H3,(H,28,29)

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Potential Energy
Epot(MMFF94)=77.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.645 g/mol  logS: -8.76176  SlogP: 5.44834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681379  Sterimol/B1: 2.39837  Sterimol/B2: 3.60447  Sterimol/B3: 5.21398
  Sterimol/B4: 8.75999  Sterimol/L: 19.491 
 
 Surface and Volume Properties
  Accessible surface: 805.037  Positive charged surface: 431.445  Negative charged surface: 373.591  Volume: 473.375
  Hydrophobic surface: 607.597  Hydrophilic surface: 197.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.