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IFLAB-ZINC05183355

 MMsINC code: MMs02078536
Type: Ionized
Formula: C17H22N3O5S2-
SMILES:   S\1c2cc(S(=O)([O-])=[NH])ccc2N(CCC(OCC)=O)/C/1=N/C(=O)C(C)(C
)C
InChI:   InChI=1/C17H22N3O5S2/c1-5-25-14(21)8-9-20-12-7-6-11(27(18,23)24)10-13(12)26-16(20)19-15(22)17(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H-,18,23,24)/q-1/b19-16-

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Potential Energy
Epot(MMFF94)=32.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.511 g/mol  logS: -4.07452  SlogP: 2.4522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889032  Sterimol/B1: 2.96125  Sterimol/B2: 3.16092  Sterimol/B3: 4.52007
  Sterimol/B4: 11.7778  Sterimol/L: 15.8601 
 
 Surface and Volume Properties
  Accessible surface: 671.696  Positive charged surface: 375.471  Negative charged surface: 296.226  Volume: 364.25
  Hydrophobic surface: 391.766  Hydrophilic surface: 279.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02078535
IFLAB-ZINC05183355