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ENAMINE-ZINC03211839

 MMsINC code: MMs01307936
Type: Tautomer
Formula: C18H18N2S2
SMILES:   S1C2C(CCCC2)=C(C1=N)c1sc(cn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H18N2S2/c1-11-6-8-12(9-7-11)15-10-20-18(22-15)16-13-4-2-3-5-14(13)21-17(16)19/h6-10,14,19H,2-5H2,1H3/b19-17-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.1138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.488 g/mol  logS: -6.1323  SlogP: 5.53879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190312  Sterimol/B1: 2.82128  Sterimol/B2: 3.20866  Sterimol/B3: 4.1852
  Sterimol/B4: 5.85302  Sterimol/L: 17.2811 
 
 Surface and Volume Properties
  Accessible surface: 561.242  Positive charged surface: 346.643  Negative charged surface: 214.599  Volume: 311.75
  Hydrophobic surface: 453.669  Hydrophilic surface: 107.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01307935
ENAMINE-ZINC03211839