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ENAMINE-ZINC03358516

 MMsINC code: MMs01394381
Type: Neutral
Formula: C16H18N4O2S2
SMILES:   s1c(nnc1SCC)NC(=O)C1CC(=O)N(C1)Cc1ccccc1
InChI:   InChI=1/C16H18N4O2S2/c1-2-23-16-19-18-15(24-16)17-14(22)12-8-13(21)20(10-12)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,17,18,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=37.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.478 g/mol  logS: -5.09725  SlogP: 2.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382844  Sterimol/B1: 3.59709  Sterimol/B2: 3.83489  Sterimol/B3: 4.11057
  Sterimol/B4: 5.12597  Sterimol/L: 20.2846 
 
 Surface and Volume Properties
  Accessible surface: 625.323  Positive charged surface: 360.734  Negative charged surface: 264.589  Volume: 325.375
  Hydrophobic surface: 430.076  Hydrophilic surface: 195.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.