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IFLAB-ZINC05183355

 MMsINC code: MMs02078535
Type: Neutral
Formula: C17H23N3O5S2
SMILES:   S\1c2cc(S(=O)(=O)N)ccc2N(CCC(OCC)=O)/C/1=N/C(=O)C(C)(C)C
InChI:   InChI=1/C17H23N3O5S2/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,(H2,18,23,24)/b19-16-

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Potential Energy
Epot(MMFF94)=33.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.519 g/mol  logS: -4.05013  SlogP: 2.128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0689483  Sterimol/B1: 2.28223  Sterimol/B2: 2.70094  Sterimol/B3: 4.35294
  Sterimol/B4: 12.6621  Sterimol/L: 15.8739 
 
 Surface and Volume Properties
  Accessible surface: 675.368  Positive charged surface: 406.837  Negative charged surface: 268.531  Volume: 365.75
  Hydrophobic surface: 368.288  Hydrophilic surface: 307.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02078536
IFLAB-ZINC05183355