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PUBCHEM-ZINC00425072

 MMsINC code: MMs02681826
Type: Neutral
Formula: C17H16N2O2S
SMILES:   S=C1Nc2c(cc3c(c2)cccc3)C(=O)N1CC1OCCC1
InChI:   InChI=1/C17H16N2O2S/c20-16-14-8-11-4-1-2-5-12(11)9-15(14)18-17(22)19(16)10-13-6-3-7-21-13/h1-2,4-5,8-9,13H,3,6-7,10H2,(H,18,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.63977  SlogP: 3.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543555  Sterimol/B1: 3.03736  Sterimol/B2: 3.43176  Sterimol/B3: 4.01403
  Sterimol/B4: 6.07472  Sterimol/L: 16.3539 
 
 Surface and Volume Properties
  Accessible surface: 528.494  Positive charged surface: 316.333  Negative charged surface: 201.09  Volume: 289.125
  Hydrophobic surface: 420.87  Hydrophilic surface: 107.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.