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FDA-ZINC02038967

 MMsINC code: MMs01725799
Type: Neutral
Formula: C11H16ClN3O4S2
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)CC(C)C
InChI:   InChI=1/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.851 g/mol  logS: -3.56921  SlogP: 1.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12381  Sterimol/B1: 2.86938  Sterimol/B2: 4.07722  Sterimol/B3: 4.25042
  Sterimol/B4: 6.01303  Sterimol/L: 14.2872 
 
 Surface and Volume Properties
  Accessible surface: 514.902  Positive charged surface: 260.923  Negative charged surface: 253.979  Volume: 275
  Hydrophobic surface: 237.9  Hydrophilic surface: 277.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01725800
FDA-ZINC02038967