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PUBCHEM-ZINC06487552

 MMsINC code: MMs03762395
Type: Neutral
Formula: C12H19NO3S3
SMILES:   S(=O)(=O)(NC(CO)CSCSC)c1ccc(cc1)C
InChI:   InChI=1/C12H19NO3S3/c1-10-3-5-12(6-4-10)19(15,16)13-11(7-14)8-18-9-17-2/h3-6,11,13-14H,7-9H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.486 g/mol  logS: -3.1835  SlogP: 1.68792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101188  Sterimol/B1: 3.13101  Sterimol/B2: 3.57703  Sterimol/B3: 4.52592
  Sterimol/B4: 5.17493  Sterimol/L: 16.4213 
 
 Surface and Volume Properties
  Accessible surface: 549.71  Positive charged surface: 318.339  Negative charged surface: 231.371  Volume: 285.625
  Hydrophobic surface: 364.088  Hydrophilic surface: 185.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.