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ENAMINE-ZINC03372604

 MMsINC code: MMs01402680
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1ccccc1C(=O)NCCC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C14H14ClN3O2S/c1-9-8-17-14(21-9)18-12(19)6-7-16-13(20)10-4-2-3-5-11(10)15/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=49.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -3.92841  SlogP: 2.86352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00522831  Sterimol/B1: 2.37797  Sterimol/B2: 2.51206  Sterimol/B3: 3.95691
  Sterimol/B4: 5.08197  Sterimol/L: 19.5226 
 
 Surface and Volume Properties
  Accessible surface: 564.228  Positive charged surface: 316.371  Negative charged surface: 247.856  Volume: 282.875
  Hydrophobic surface: 462.025  Hydrophilic surface: 102.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.