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FDA-ZINC01530622

 MMsINC code: MMs01725501
Type: Neutral
Formula: C10H16N2O4S3
SMILES:   s1c2S(=O)(=O)C(CC(NCC)c2cc1S(=O)(=O)N)C
InChI:   InChI=1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.446 g/mol  logS: -2.77398  SlogP: 0.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900248  Sterimol/B1: 2.29508  Sterimol/B2: 2.99537  Sterimol/B3: 3.4433
  Sterimol/B4: 9.69071  Sterimol/L: 13.2212 
 
 Surface and Volume Properties
  Accessible surface: 504.29  Positive charged surface: 258.408  Negative charged surface: 245.881  Volume: 255.75
  Hydrophobic surface: 253.953  Hydrophilic surface: 250.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01725502
FDA-ZINC01530622