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ENAMINE-ZINC05019087

 MMsINC code: MMs01575752
Type: Neutral
Formula: C17H13ClN2O3S
SMILES:   Clc1ccccc1C(Sc1oc(nn1)-c1cc2OCOc2cc1)C
InChI:   InChI=1/C17H13ClN2O3S/c1-10(12-4-2-3-5-13(12)18)24-17-20-19-16(23-17)11-6-7-14-15(8-11)22-9-21-14/h2-8,10H,9H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.821 g/mol  logS: -7.75955  SlogP: 5.0675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193213  Sterimol/B1: 2.2833  Sterimol/B2: 3.49373  Sterimol/B3: 4.49829
  Sterimol/B4: 5.39978  Sterimol/L: 19.688 
 
 Surface and Volume Properties
  Accessible surface: 580.784  Positive charged surface: 290.595  Negative charged surface: 290.189  Volume: 309.375
  Hydrophobic surface: 418.972  Hydrophilic surface: 161.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.