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ASINEX-ZINC00659510

 MMsINC code: MMs00146451
Type: Neutral
Formula: C25H23ClN4O4S
SMILES:   Clc1cc(N2N=C(C)\C(=C/Nc3ccc(S(=O)(=O)Nc4cc(ccc4)C)cc3OC)\C2=
O)ccc1
InChI:   InChI=1/C25H23ClN4O4S/c1-16-6-4-8-19(12-16)29-35(32,33)21-10-11-23(24(14-21)34-3)27-15-22-17(2)28-30(25(22)31)20-9-5-7-18(26)13-20/h4-15,27,29H,1-3H3/b22-15+

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Potential Energy
Epot(MMFF94)=146.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.002 g/mol  logS: -6.96861  SlogP: 5.17632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944159  Sterimol/B1: 2.14791  Sterimol/B2: 4.33489  Sterimol/B3: 6.81716
  Sterimol/B4: 8.90042  Sterimol/L: 20.4681 
 
 Surface and Volume Properties
  Accessible surface: 772.527  Positive charged surface: 415.302  Negative charged surface: 357.225  Volume: 450.75
  Hydrophobic surface: 634.967  Hydrophilic surface: 137.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.