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ENAMINE-ZINC00949485

 MMsINC code: MMs01236570
Type: Neutral
Formula: C13H13N3OS
SMILES:   s1c2CC(CCc2c2c1N=CN(CC#N)C2=O)C
InChI:   InChI=1/C13H13N3OS/c1-8-2-3-9-10(6-8)18-12-11(9)13(17)16(5-4-14)7-15-12/h7-8H,2-3,5-6H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.333 g/mol  logS: -3.92815  SlogP: 2.51202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491465  Sterimol/B1: 3.25576  Sterimol/B2: 3.34932  Sterimol/B3: 3.80379
  Sterimol/B4: 5.22372  Sterimol/L: 13.8921 
 
 Surface and Volume Properties
  Accessible surface: 458.815  Positive charged surface: 288.385  Negative charged surface: 170.429  Volume: 240.125
  Hydrophobic surface: 286.7  Hydrophilic surface: 172.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.