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ASINEX-ZINC06680309

 MMsINC code: MMs00444143
Type: Neutral
Formula: C14H13N3O3S2
SMILES:   s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C14H13N3O3S2/c1-17(2)22(19,20)12-7-13(21-9-12)14(18)16-11-5-3-10(8-15)4-6-11/h3-7,9H,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.408 g/mol  logS: -3.42603  SlogP: 2.12238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326572  Sterimol/B1: 2.31772  Sterimol/B2: 4.04094  Sterimol/B3: 4.47957
  Sterimol/B4: 5.16102  Sterimol/L: 18.0639 
 
 Surface and Volume Properties
  Accessible surface: 556.894  Positive charged surface: 296.418  Negative charged surface: 260.476  Volume: 286.125
  Hydrophobic surface: 379.629  Hydrophilic surface: 177.265
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.