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COMGENEX-ZINC04408586

 MMsINC code: MMs01137235
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S1CCN(C(=O)Nc2ccccc2)C1c1occc1
InChI:   InChI=1/C14H14N2O2S/c17-14(15-11-5-2-1-3-6-11)16-8-10-19-13(16)12-7-4-9-18-12/h1-7,9,13H,8,10H2,(H,15,17)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=46.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -3.86312  SlogP: 3.6546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105462  Sterimol/B1: 3.08297  Sterimol/B2: 3.91729  Sterimol/B3: 5.04255
  Sterimol/B4: 5.84241  Sterimol/L: 13.2113 
 
 Surface and Volume Properties
  Accessible surface: 491.945  Positive charged surface: 288.417  Negative charged surface: 203.528  Volume: 254.625
  Hydrophobic surface: 425.329  Hydrophilic surface: 66.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.