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FDA-ZINC01530620

 MMsINC code: MMs01725498
Type: Ionized
Formula: C10H16N2O4S3
SMILES:   s1c2S(=O)(=O)C(CC([NH2+]CC)c2cc1S(=O)([O-])=[NH])C
InChI:   InChI=1/C10H15N2O4S3/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,(H-,11,15,16)/q-1/p+1/t6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.446 g/mol  logS: -2.77398  SlogP: 0.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142567  Sterimol/B1: 2.23981  Sterimol/B2: 3.51299  Sterimol/B3: 4.01189
  Sterimol/B4: 8.41462  Sterimol/L: 12.8599 
 
 Surface and Volume Properties
  Accessible surface: 492.813  Positive charged surface: 238.851  Negative charged surface: 253.962  Volume: 259.5
  Hydrophobic surface: 257.098  Hydrophilic surface: 235.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 1
  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:


MMs01725497
FDA-ZINC01530620