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IBS-ZINC02406261

 MMsINC code: MMs01853663
Type: Neutral
Formula: C17H18N2OS2
SMILES:   s1cccc1C=1NN2C(C=1)c1c(OC2CCSC)cccc1
InChI:   InChI=1/C17H18N2OS2/c1-21-10-8-17-19-14(12-5-2-3-6-15(12)20-17)11-13(18-19)16-7-4-9-22-16/h2-7,9,11,14,17-18H,8,10H2,1H3/t14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=101.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -4.28506  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067107  Sterimol/B1: 2.21022  Sterimol/B2: 2.79591  Sterimol/B3: 4.04859
  Sterimol/B4: 9.58251  Sterimol/L: 16.3587 
 
 Surface and Volume Properties
  Accessible surface: 576.67  Positive charged surface: 303.889  Negative charged surface: 272.78  Volume: 310.375
  Hydrophobic surface: 495.702  Hydrophilic surface: 80.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.