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ENAMINE-ZINC01458135

 MMsINC code: MMs01240481
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccc(NOC(=O)C)cc1
InChI:   InChI=1/C14H18N2O6S/c1-10(17)22-15-12-2-4-13(5-3-12)23(20,21)16-8-6-11(7-9-16)14(18)19/h2-5,11,15H,6-9H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -1.74548  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133187  Sterimol/B1: 3.17702  Sterimol/B2: 4.22874  Sterimol/B3: 4.81225
  Sterimol/B4: 6.58232  Sterimol/L: 15.1002 
 
 Surface and Volume Properties
  Accessible surface: 548.091  Positive charged surface: 329.017  Negative charged surface: 219.074  Volume: 292.125
  Hydrophobic surface: 341.341  Hydrophilic surface: 206.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01240482
ENAMINE-ZINC01458135