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ENAMINE-ZINC06125315

 MMsINC code: MMs01658654
Type: Neutral
Formula: C16H23N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CCCC)CCC(O)=O
InChI:   InChI=1/C16H23N3O4S/c1-4-5-10-19-14-7-6-12(24(22,23)18(2)3)11-13(14)17-15(19)8-9-16(20)21/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=13.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -2.40096  SlogP: 2.37027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557942  Sterimol/B1: 2.19574  Sterimol/B2: 3.27903  Sterimol/B3: 4.00326
  Sterimol/B4: 8.11655  Sterimol/L: 16.2952 
 
 Surface and Volume Properties
  Accessible surface: 606.582  Positive charged surface: 409.995  Negative charged surface: 196.587  Volume: 328.5
  Hydrophobic surface: 404.03  Hydrophilic surface: 202.552
 
 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


MMs01658655
ENAMINE-ZINC06125315