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IFLAB-ZINC02695002

 MMsINC code: MMs01994882
Type: Neutral
Formula: C23H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21N3O3S2/c27-22(14-17-8-5-7-16-6-1-2-9-19(16)17)25-23-24-20-11-10-18(15-21(20)30-23)31(28,29)26-12-3-4-13-26/h1-2,5-11,15H,3-4,12-14H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=78.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.571 g/mol  logS: -7.04701  SlogP: 4.41517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072261  Sterimol/B1: 2.75563  Sterimol/B2: 2.78447  Sterimol/B3: 6.05447
  Sterimol/B4: 7.15917  Sterimol/L: 19.615 
 
 Surface and Volume Properties
  Accessible surface: 712.236  Positive charged surface: 403.055  Negative charged surface: 300.339  Volume: 403.75
  Hydrophobic surface: 588.408  Hydrophilic surface: 123.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.