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PUBCHEM-ZINC06032467

 MMsINC code: MMs03505193
Type: Ionized
Formula: C12H12NO4S3-
SMILES:   s1cccc1C(SC(C(=O)N1CSCC1C(=O)[O-])C)=O
InChI:   InChI=1/C12H13NO4S3/c1-7(20-12(17)9-3-2-4-19-9)10(14)13-6-18-5-8(13)11(15)16/h2-4,7-8H,5-6H2,1H3,(H,15,16)/p-1/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.429 g/mol  logS: -4.0406  SlogP: 0.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768934  Sterimol/B1: 2.07909  Sterimol/B2: 2.92045  Sterimol/B3: 4.39902
  Sterimol/B4: 7.00818  Sterimol/L: 15.9642 
 
 Surface and Volume Properties
  Accessible surface: 525.64  Positive charged surface: 218.227  Negative charged surface: 307.412  Volume: 272
  Hydrophobic surface: 302.878  Hydrophilic surface: 222.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03505192
PUBCHEM-ZINC06032467