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NCID-ZINC01737867

 MMsINC code: MMs02358619
Type: Ionized
Formula: C14H15N2O5S2-
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)/p-1/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -4.28121  SlogP: 0.1775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650119  Sterimol/B1: 3.02552  Sterimol/B2: 3.53597  Sterimol/B3: 3.96837
  Sterimol/B4: 5.56113  Sterimol/L: 17.8792 
 
 Surface and Volume Properties
  Accessible surface: 568.735  Positive charged surface: 280.281  Negative charged surface: 288.454  Volume: 299
  Hydrophobic surface: 300.528  Hydrophilic surface: 268.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02358618
NCID-ZINC01737867