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IFLAB-ZINC05154896

 MMsINC code: MMs02076651
Type: Neutral
Formula: C15H16N2OS
SMILES:   S(C\C=C\c1ccccc1)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C15H16N2OS/c1-2-13-11-14(18)17-15(16-13)19-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,16,17,18)/b9-6+

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Potential Energy
Epot(MMFF94)=11.6775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -4.49609  SlogP: 3.2127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535808  Sterimol/B1: 2.5213  Sterimol/B2: 2.53255  Sterimol/B3: 4.62462
  Sterimol/B4: 6.94106  Sterimol/L: 16.5737 
 
 Surface and Volume Properties
  Accessible surface: 536.897  Positive charged surface: 303.784  Negative charged surface: 233.113  Volume: 267.125
  Hydrophobic surface: 372.325  Hydrophilic surface: 164.572
 
 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: no related molecules available.