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CHEMDIV-ZINC04165543

 MMsINC code: MMs00930249
Type: Neutral
Formula: C16H18ClN3O4S
SMILES:   Clc1cc(N2CCCC2)c(cc1S(=O)(=O)n1nc(cc1C)C)C(O)=O
InChI:   InChI=1/C16H18ClN3O4S/c1-10-7-11(2)20(18-10)25(23,24)15-8-12(16(21)22)14(9-13(15)17)19-5-3-4-6-19/h7-9H,3-6H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=161.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.856 g/mol  logS: -3.57214  SlogP: 2.68874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107919  Sterimol/B1: 2.19966  Sterimol/B2: 3.45742  Sterimol/B3: 5.1344
  Sterimol/B4: 8.67557  Sterimol/L: 14.9258 
 
 Surface and Volume Properties
  Accessible surface: 581.796  Positive charged surface: 347.387  Negative charged surface: 234.409  Volume: 322.375
  Hydrophobic surface: 416.663  Hydrophilic surface: 165.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00930250
CHEMDIV-ZINC04165543