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ASINEX-ZINC06679883

 MMsINC code: MMs00443855
Type: Neutral
Formula: C12H12N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccccc2)cc1C(=O)N
InChI:   InChI=1/C12H12N2O3S2/c1-8-11(7-10(18-8)12(13)15)19(16,17)14-9-5-3-2-4-6-9/h2-7,14H,1H3,(H2,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -3.4189  SlogP: 1.95622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260716  Sterimol/B1: 2.10857  Sterimol/B2: 3.1988  Sterimol/B3: 5.45154
  Sterimol/B4: 7.48314  Sterimol/L: 11.627 
 
 Surface and Volume Properties
  Accessible surface: 471.039  Positive charged surface: 225.467  Negative charged surface: 245.572  Volume: 245.625
  Hydrophobic surface: 288.674  Hydrophilic surface: 182.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.