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NCID-ZINC01572938

 MMsINC code: MMs02232509
Type: Ionized
Formula: C17H18N2O6S3-2
SMILES:   S(=O)(=O)(NC(C(=O)[O-])CSSCC(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H20N2O6S3/c1-19(2)14-7-3-6-12-11(14)5-4-8-15(12)28(24,25)18-13(17(22)23)9-26-27-10-16(20)21/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23)/p-2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.537 g/mol  logS: -5.63641  SlogP: -0.5661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891084  Sterimol/B1: 2.81891  Sterimol/B2: 4.58728  Sterimol/B3: 5.39099
  Sterimol/B4: 5.63474  Sterimol/L: 18.6092 
 
 Surface and Volume Properties
  Accessible surface: 640.933  Positive charged surface: 330.877  Negative charged surface: 305.198  Volume: 371.125
  Hydrophobic surface: 382.334  Hydrophilic surface: 258.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02232508
NCID-ZINC01572938