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ASINEX-ZINC01340165

 MMsINC code: MMs00239528
Type: Neutral
Formula: C23H27N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(S(=O)(=O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C23H27N3O3S2/c27-22-21-18-13-7-8-14-19(18)30-23(21)25-20(24-22)15-26(16-9-3-1-4-10-16)31(28,29)17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=63.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.619 g/mol  logS: -6.42431  SlogP: 4.42384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888443  Sterimol/B1: 3.12737  Sterimol/B2: 4.02323  Sterimol/B3: 4.61908
  Sterimol/B4: 8.86168  Sterimol/L: 18.6188 
 
 Surface and Volume Properties
  Accessible surface: 683.17  Positive charged surface: 428.551  Negative charged surface: 254.619  Volume: 413.375
  Hydrophobic surface: 567.808  Hydrophilic surface: 115.362
 
 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.