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PUBCHEM-ZINC02039215

 MMsINC code: MMs02862550
Type: Neutral
Formula: C9H12ClN3O4S2
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)CC
InChI:   InChI=1/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-33.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.797 g/mol  logS: -2.53877  SlogP: 0.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108351  Sterimol/B1: 2.6562  Sterimol/B2: 3.24023  Sterimol/B3: 3.93389
  Sterimol/B4: 6.51334  Sterimol/L: 13.1188 
 
 Surface and Volume Properties
  Accessible surface: 462.861  Positive charged surface: 228.486  Negative charged surface: 234.375  Volume: 239.625
  Hydrophobic surface: 203.453  Hydrophilic surface: 259.408
 
 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


MMs02862551
PUBCHEM-ZINC02039215