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IBS-ZINC02361694

 MMsINC code: MMs01843397
Type: Neutral
Formula: C24H25N3O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CCOc1cc2c(cc1)cccc2)C1CCCCC1
InChI:   InChI=1/C24H25N3O3S2/c28-32(29,23-12-6-11-22-24(23)26-31-25-22)27(20-9-2-1-3-10-20)15-16-30-21-14-13-18-7-4-5-8-19(18)17-21/h4-8,11-14,17,20H,1-3,9-10,15-16H2

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Potential Energy
Epot(MMFF94)=98.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.614 g/mol  logS: -7.00193  SlogP: 5.2469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759704  Sterimol/B1: 3.60249  Sterimol/B2: 4.34588  Sterimol/B3: 5.13274
  Sterimol/B4: 7.06522  Sterimol/L: 19.2019 
 
 Surface and Volume Properties
  Accessible surface: 681.998  Positive charged surface: 411.768  Negative charged surface: 260.351  Volume: 422.375
  Hydrophobic surface: 538.922  Hydrophilic surface: 143.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.