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NCID-ZINC00057279

 MMsINC code: MMs02213325
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -3.02399  SlogP: 1.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159432  Sterimol/B1: 2.41353  Sterimol/B2: 3.09412  Sterimol/B3: 6.20106
  Sterimol/B4: 6.26056  Sterimol/L: 13.9855 
 
 Surface and Volume Properties
  Accessible surface: 510.3  Positive charged surface: 314.861  Negative charged surface: 189.038  Volume: 271.625
  Hydrophobic surface: 330.924  Hydrophilic surface: 179.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02213326
NCID-ZINC00057279