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PUBCHEM-ZINC03013799

 MMsINC code: MMs02979755
Type: Ionized
Formula: C17H20N3O5S-
SMILES:   S(=O)(=O)(NC(CCC(=O)N)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H21N3O5S/c1-20(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)19-13(17(22)23)9-10-16(18)21/h3-8,13,19H,9-10H2,1-2H3,(H2,18,21)(H,22,23)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=59.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -3.64669  SlogP: -0.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203527  Sterimol/B1: 4.3128  Sterimol/B2: 4.44451  Sterimol/B3: 5.29497
  Sterimol/B4: 6.10738  Sterimol/L: 14.6832 
 
 Surface and Volume Properties
  Accessible surface: 555.888  Positive charged surface: 321.857  Negative charged surface: 229.11  Volume: 337.375
  Hydrophobic surface: 326.374  Hydrophilic surface: 229.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02979754
PUBCHEM-ZINC03013799