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ENAMINE-ZINC03485276

 MMsINC code: MMs01468066
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1CC=C)-c1ccccc1
InChI:   InChI=1/C18H17N3O3S/c1-3-11-21-16(13-7-5-4-6-8-13)19-20-18(21)25-12-14-9-10-15(24-14)17(22)23-2/h3-10H,1,11-12H2,2H3

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Potential Energy
Epot(MMFF94)=71.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -6.73654  SlogP: 4.3358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039109  Sterimol/B1: 2.31953  Sterimol/B2: 3.82113  Sterimol/B3: 4.93013
  Sterimol/B4: 5.98443  Sterimol/L: 19.7169 
 
 Surface and Volume Properties
  Accessible surface: 625.347  Positive charged surface: 361.769  Negative charged surface: 263.578  Volume: 330.375
  Hydrophobic surface: 445.648  Hydrophilic surface: 179.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.