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PUBCHEM-ZINC02384902

 MMsINC code: MMs02886425
Type: Neutral
Formula: C17H21N3O5S
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)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -3.38624  SlogP: 0.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106085  Sterimol/B1: 2.72337  Sterimol/B2: 3.30419  Sterimol/B3: 5.92396
  Sterimol/B4: 6.35531  Sterimol/L: 17.688 
 
 Surface and Volume Properties
  Accessible surface: 587.501  Positive charged surface: 394.343  Negative charged surface: 187.774  Volume: 332.125
  Hydrophobic surface: 352.713  Hydrophilic surface: 234.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02886426
PUBCHEM-ZINC02384902