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PUBCHEM-ZINC06032468

 MMsINC code: MMs03505194
Type: Neutral
Formula: C12H13NO4S3
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)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=59.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.437 g/mol  logS: -3.78015  SlogP: 1.9961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04615  Sterimol/B1: 2.51856  Sterimol/B2: 2.53922  Sterimol/B3: 4.58267
  Sterimol/B4: 6.47764  Sterimol/L: 16.0637 
 
 Surface and Volume Properties
  Accessible surface: 524.141  Positive charged surface: 249.657  Negative charged surface: 274.483  Volume: 272.75
  Hydrophobic surface: 298.436  Hydrophilic surface: 225.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03505195
PUBCHEM-ZINC06032468