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ASINEX-ZINC00267298

 MMsINC code: MMs00103469
Type: Neutral
Formula: C14H9N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C14H9N3O3S/c15-8-10(9-16)7-12-3-6-14(20-12)11-1-4-13(5-2-11)21(17,18)19/h1-7H,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.31 g/mol  logS: -5.00195  SlogP: 2.02457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218263  Sterimol/B1: 2.64538  Sterimol/B2: 3.38137  Sterimol/B3: 3.88553
  Sterimol/B4: 5.38346  Sterimol/L: 16.5416 
 
 Surface and Volume Properties
  Accessible surface: 506.249  Positive charged surface: 233.036  Negative charged surface: 273.213  Volume: 256
  Hydrophobic surface: 236.175  Hydrophilic surface: 270.074
 
 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


MMs00103470
ASINEX-ZINC00267298