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PUBCHEM-ZINC00642982

 MMsINC code: MMs02718989
Type: Ionized
Formula: C16H18N3O5S-
SMILES:   S(=O)(=O)(NC(CC(=O)N)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.402 g/mol  logS: -3.44492  SlogP: -0.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124142  Sterimol/B1: 2.49323  Sterimol/B2: 4.22121  Sterimol/B3: 5.76068
  Sterimol/B4: 5.81636  Sterimol/L: 16.1021 
 
 Surface and Volume Properties
  Accessible surface: 551.847  Positive charged surface: 328.672  Negative charged surface: 218.895  Volume: 318.375
  Hydrophobic surface: 343.015  Hydrophilic surface: 208.832
 
 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:


MMs02718988
PUBCHEM-ZINC00642982