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ENAMINE-ZINC03258140

 MMsINC code: MMs01334890
Type: Neutral
Formula: C17H10N2O4S
SMILES:   S1(=O)(=O)N(C(=O)\C(=C/c2ccccc2)\C#N)C(=O)c2c1cccc2
InChI:   InChI=1/C17H10N2O4S/c18-11-13(10-12-6-2-1-3-7-12)16(20)19-17(21)14-8-4-5-9-15(14)24(19,22)23/h1-10H/b13-10-

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Potential Energy
Epot(MMFF94)=85.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.343 g/mol  logS: -4.87446  SlogP: 1.96488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331818  Sterimol/B1: 2.64859  Sterimol/B2: 3.02498  Sterimol/B3: 3.07698
  Sterimol/B4: 7.38764  Sterimol/L: 15.9093 
 
 Surface and Volume Properties
  Accessible surface: 517.501  Positive charged surface: 241.809  Negative charged surface: 275.692  Volume: 282.875
  Hydrophobic surface: 368.685  Hydrophilic surface: 148.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.