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ENAMINE-ZINC03444451

 MMsINC code: MMs01446362
Type: Neutral
Formula: C18H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SC(C(=O)Nc1ccccc1C)C)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-11-7-3-4-8-13(11)19-16(23)12(2)24-17-20-21-18-22(17)14-9-5-6-10-15(14)25-18/h3-10,12H,1-2H3,(H,19,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=101.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -7.01429  SlogP: 4.15962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165399  Sterimol/B1: 2.73105  Sterimol/B2: 3.44544  Sterimol/B3: 3.69784
  Sterimol/B4: 6.75548  Sterimol/L: 18.1677 
 
 Surface and Volume Properties
  Accessible surface: 596.687  Positive charged surface: 290.632  Negative charged surface: 306.055  Volume: 333.625
  Hydrophobic surface: 466.448  Hydrophilic surface: 130.239
 
 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.