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PUBCHEM-ZINC04877552

 MMsINC code: MMs03181042
Type: Ionized
Formula: C17H18N3O5S2-
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1
InChI:   InChI=1/C17H19N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h5-10,13-14H,1-4H2,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=2.15364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.479 g/mol  logS: -4.07225  SlogP: 1.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728066  Sterimol/B1: 2.5304  Sterimol/B2: 4.01869  Sterimol/B3: 5.36641
  Sterimol/B4: 6.54704  Sterimol/L: 16.8139 
 
 Surface and Volume Properties
  Accessible surface: 621.632  Positive charged surface: 344.745  Negative charged surface: 276.887  Volume: 345.5
  Hydrophobic surface: 415.328  Hydrophilic surface: 206.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03181041
PUBCHEM-ZINC04877552