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NCID-ZINC01737875

 MMsINC code: MMs02358622
Type: Neutral
Formula: C14H16N2O5S2
SMILES:   S1SCC(NC(=O)C(NC(OCc2ccccc2)=O)C1)C(O)=O
InChI:   InChI=1/C14H16N2O5S2/c17-12-10(7-22-23-8-11(15-12)13(18)19)16-14(20)21-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,17)(H,16,20)(H,18,19)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.423 g/mol  logS: -4.02076  SlogP: 1.5122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0743278  Sterimol/B1: 3.76195  Sterimol/B2: 4.04637  Sterimol/B3: 4.34411
  Sterimol/B4: 5.10041  Sterimol/L: 16.7805 
 
 Surface and Volume Properties
  Accessible surface: 572.814  Positive charged surface: 302.142  Negative charged surface: 270.672  Volume: 298.875
  Hydrophobic surface: 299.886  Hydrophilic surface: 272.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02358623
NCID-ZINC01737875