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ENAMINE-ZINC03610239

 MMsINC code: MMs01523740
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCCC)N(C)C2=O
InChI:   InChI=1/C16H21N3O2S2/c1-3-8-17-12(20)9-22-16-18-14-13(15(21)19(16)2)10-6-4-5-7-11(10)23-14/h3-9H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=25.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -4.88867  SlogP: 2.95934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136276  Sterimol/B1: 2.95587  Sterimol/B2: 2.95638  Sterimol/B3: 3.76813
  Sterimol/B4: 6.79322  Sterimol/L: 19.3805 
 
 Surface and Volume Properties
  Accessible surface: 608.475  Positive charged surface: 434.725  Negative charged surface: 173.749  Volume: 323.375
  Hydrophobic surface: 470.569  Hydrophilic surface: 137.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.