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NCID-ZINC01675892

 MMsINC code: MMs02311179
Type: Neutral
Formula: C14H18N2O6S2
SMILES:   S(SCC(N)C(O)=O)CC(NC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C14H18N2O6S2/c15-10(12(17)18)7-23-24-8-11(13(19)20)16-14(21)22-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,21)(H,17,18)(H,19,20)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.438 g/mol  logS: -3.38655  SlogP: 1.4257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854321  Sterimol/B1: 3.24581  Sterimol/B2: 3.80703  Sterimol/B3: 4.07761
  Sterimol/B4: 9.21012  Sterimol/L: 15.1948 
 
 Surface and Volume Properties
  Accessible surface: 615.157  Positive charged surface: 348.856  Negative charged surface: 266.301  Volume: 319.375
  Hydrophobic surface: 306.893  Hydrophilic surface: 308.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02311180
NCID-ZINC01675892