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ENAMINE-ZINC04485566

 MMsINC code: MMs01541885
Type: Tautomer
Formula: C17H21N3O3S2
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)c1[nH]c(C)c(n1)Cc1ccccc1
InChI:   InChI=1/C17H21N3O3S2/c1-12-15(9-13-5-3-2-4-6-13)20-17(18-12)24-10-16(21)19-14-7-8-25(22,23)11-14/h2-6,14H,7-11H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.51583  SlogP: 1.70429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484907  Sterimol/B1: 2.22362  Sterimol/B2: 3.36821  Sterimol/B3: 4.05585
  Sterimol/B4: 8.14633  Sterimol/L: 17.9179 
 
 Surface and Volume Properties
  Accessible surface: 644.774  Positive charged surface: 380.727  Negative charged surface: 264.048  Volume: 339.125
  Hydrophobic surface: 444.425  Hydrophilic surface: 200.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs01541884
ENAMINE-ZINC04485566