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ASINEX-ZINC04945543

 MMsINC code: MMs00410557
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1[nH]c(-c2ccccc2)c(n1)C
InChI:   InChI=1/C18H18N4O3S2/c1-12-17(13-5-3-2-4-6-13)22-18(20-12)26-11-16(23)21-14-7-9-15(10-8-14)27(19,24)25/h2-10H,11H2,1H3,(H,20,22)(H,21,23)(H2,19,24,25)

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Potential Energy
Epot(MMFF94)=51.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -6.54385  SlogP: 2.76332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137825  Sterimol/B1: 2.12231  Sterimol/B2: 2.20478  Sterimol/B3: 4.10984
  Sterimol/B4: 6.43613  Sterimol/L: 22.7233 
 
 Surface and Volume Properties
  Accessible surface: 669.266  Positive charged surface: 368.986  Negative charged surface: 300.28  Volume: 349.75
  Hydrophobic surface: 415.484  Hydrophilic surface: 253.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00410558
ASINEX-ZINC04945543