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ENAMINE-ZINC02651828

 MMsINC code: MMs01275942
Type: Neutral
Formula: C17H16ClN3O2S2
SMILES:   Clc1ccc(S(=O)(=O)CCSc2nnc(n2C)-c2ccccc2)cc1
InChI:   InChI=1/C17H16ClN3O2S2/c1-21-16(13-5-3-2-4-6-13)19-20-17(21)24-11-12-25(22,23)15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=61.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.919 g/mol  logS: -6.85551  SlogP: 4.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272844  Sterimol/B1: 2.01806  Sterimol/B2: 3.28311  Sterimol/B3: 4.08203
  Sterimol/B4: 6.02962  Sterimol/L: 21.9161 
 
 Surface and Volume Properties
  Accessible surface: 630.344  Positive charged surface: 297.83  Negative charged surface: 332.514  Volume: 340.25
  Hydrophobic surface: 502.284  Hydrophilic surface: 128.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.