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CHEMBRIDGE-ZINC04014816

 MMsINC code: MMs00759386
Type: Neutral
Formula: C14H14N2OS
SMILES:   S(C\C=C\c1ccccc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C14H14N2OS/c1-11-10-13(17)16-14(15-11)18-9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,15,16,17)/b8-5+

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Potential Energy
Epot(MMFF94)=13.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -4.29432  SlogP: 2.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395443  Sterimol/B1: 2.14416  Sterimol/B2: 2.5574  Sterimol/B3: 3.76776
  Sterimol/B4: 6.09246  Sterimol/L: 16.6131 
 
 Surface and Volume Properties
  Accessible surface: 505.832  Positive charged surface: 280.456  Negative charged surface: 225.376  Volume: 250.125
  Hydrophobic surface: 366.212  Hydrophilic surface: 139.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00759387
CHEMBRIDGE-ZINC04014816