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ASINEX-ZINC00102970

 MMsINC code: MMs00075386
Type: Neutral
Formula: C15H18N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SC)N(CC(C)=C)C2=O
InChI:   InChI=1/C15H18N2OS2/c1-9(2)8-17-14(18)12-10-6-4-5-7-11(10)20-13(12)16-15(17)19-3/h1,4-8H2,2-3H3

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Potential Energy
Epot(MMFF94)=24.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.454 g/mol  logS: -4.7003  SlogP: 4.00924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661638  Sterimol/B1: 2.26514  Sterimol/B2: 2.42053  Sterimol/B3: 3.93543
  Sterimol/B4: 8.39374  Sterimol/L: 13.7822 
 
 Surface and Volume Properties
  Accessible surface: 516.372  Positive charged surface: 326.571  Negative charged surface: 189.802  Volume: 287.375
  Hydrophobic surface: 427.946  Hydrophilic surface: 88.426
 
 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.