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ENAMINE-ZINC03432872

 MMsINC code: MMs01438679
Type: Neutral
Formula: C14H17N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)N)C)N(C)C2=O
InChI:   InChI=1/C14H17N3O2S2/c1-7(11(15)18)20-14-16-12-10(13(19)17(14)2)8-5-3-4-6-9(8)21-12/h7H,3-6H2,1-2H3,(H2,15,18)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=35.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.441 g/mol  logS: -4.79289  SlogP: 2.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387044  Sterimol/B1: 2.34107  Sterimol/B2: 3.22124  Sterimol/B3: 4.14738
  Sterimol/B4: 6.61105  Sterimol/L: 15.8142 
 
 Surface and Volume Properties
  Accessible surface: 532.421  Positive charged surface: 357.998  Negative charged surface: 174.423  Volume: 283.875
  Hydrophobic surface: 351.394  Hydrophilic surface: 181.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.