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IFLAB-ZINC03866577

 MMsINC code: MMs02006004
Type: Tautomer
Formula: C12H16N2OS
SMILES:   S1C2C(CCCC2)=C(C(=O)NCC=C)C1=N
InChI:   InChI=1/C12H16N2OS/c1-2-7-14-12(15)10-8-5-3-4-6-9(8)16-11(10)13/h2,9,13H,1,3-7H2,(H,14,15)/b13-11+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -3.46265  SlogP: 2.25187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848195  Sterimol/B1: 2.83001  Sterimol/B2: 3.69235  Sterimol/B3: 4.35063
  Sterimol/B4: 5.81025  Sterimol/L: 13.6237 
 
 Surface and Volume Properties
  Accessible surface: 458.115  Positive charged surface: 277.04  Negative charged surface: 181.075  Volume: 230.875
  Hydrophobic surface: 259.725  Hydrophilic surface: 198.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02006003
IFLAB-ZINC03866577