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NCID-ZINC01573712

MMsINC code: MMs02233083

Type: Neutral
Formula: C14H12N2O2S2
SMILES:   s1c2cc(N3C(=O)CCC3=O)ccc2nc1SCC=C
InChI:   InChI=1/C14H12N2O2S2/c1-2-7-19-14-15-10-4-3-9(8-11(10)20-14)16-12(17)5-6-13(16)18/h2-4,8H,1,5-7H2

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Potential Energy
Epot(MMFF94)=42.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -4.58545  SlogP: 3.2278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348879  Sterimol/B1: 2.90539  Sterimol/B2: 3.49967  Sterimol/B3: 4.29297
  Sterimol/B4: 4.7338  Sterimol/L: 17.4348 
 
 Surface and Volume Properties
  Accessible surface: 530.848  Positive charged surface: 270.024  Negative charged surface: 260.823  Volume: 267
  Hydrophobic surface: 336.141  Hydrophilic surface: 194.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.