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ENAMINE-ZINC03342643

 MMsINC code: MMs01384096
Type: Neutral
Formula: C15H20N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(S)N(CCC(C)C)C2=O
InChI:   InChI=1/C15H20N2OS2/c1-9(2)7-8-17-14(18)12-10-5-3-4-6-11(10)20-13(12)16-15(17)19/h9H,3-8H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=21.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.47 g/mol  logS: -5.74312  SlogP: 4.04604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592707  Sterimol/B1: 2.40877  Sterimol/B2: 2.45508  Sterimol/B3: 4.16848
  Sterimol/B4: 7.76592  Sterimol/L: 15.2628 
 
 Surface and Volume Properties
  Accessible surface: 535.94  Positive charged surface: 347.338  Negative charged surface: 188.602  Volume: 289.375
  Hydrophobic surface: 411.374  Hydrophilic surface: 124.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.