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ASINEX-ZINC03902128

 MMsINC code: MMs00293693
Type: Neutral
Formula: C15H21N3O2S2
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=S)NCC=C
InChI:   InChI=1/C15H21N3O2S2/c1-4-7-16-15(21)17-13-12(14(19)20-5-2)10-6-8-18(3)9-11(10)22-13/h4H,1,5-9H2,2-3H3,(H2,16,17,21)

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Potential Energy
Epot(MMFF94)=124.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.484 g/mol  logS: -4.02325  SlogP: 2.65147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386501  Sterimol/B1: 2.22056  Sterimol/B2: 2.50173  Sterimol/B3: 4.5234
  Sterimol/B4: 10.2615  Sterimol/L: 17.4287 
 
 Surface and Volume Properties
  Accessible surface: 608.403  Positive charged surface: 419.404  Negative charged surface: 189  Volume: 319.875
  Hydrophobic surface: 406.08  Hydrophilic surface: 202.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00293694
ASINEX-ZINC03902128