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IFLAB-ZINC04056614

 MMsINC code: MMs02009518
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S\C(=N/N=C\c1ccc(cc1)C(OC)=O)\NCC=C
InChI:   InChI=1/C13H15N3O2S/c1-3-8-14-13(19)16-15-9-10-4-6-11(7-5-10)12(17)18-2/h3-7,9H,1,8H2,2H3,(H2,14,16,19)/b15-9-

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Potential Energy
Epot(MMFF94)=92.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.7874  SlogP: 1.8685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143196  Sterimol/B1: 2.67612  Sterimol/B2: 2.80386  Sterimol/B3: 3.16809
  Sterimol/B4: 7.47704  Sterimol/L: 16.4222 
 
 Surface and Volume Properties
  Accessible surface: 543.261  Positive charged surface: 333.174  Negative charged surface: 210.087  Volume: 261.125
  Hydrophobic surface: 328.811  Hydrophilic surface: 214.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.