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CHEMBLOCK-ZINC03082819

 MMsINC code: MMs00535488
Type: Neutral
Formula: C10H12IN3O4S
SMILES:   Ic1ccc(S(=O)(=O)NCC(=O)NCC(=O)N)cc1
InChI:   InChI=1/C10H12IN3O4S/c11-7-1-3-8(4-2-7)19(17,18)14-6-10(16)13-5-9(12)15/h1-4,14H,5-6H2,(H2,12,15)(H,13,16)

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Potential Energy
Epot(MMFF94)=24.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.193 g/mol  logS: -2.66551  SlogP: -0.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666219  Sterimol/B1: 2.77192  Sterimol/B2: 4.23229  Sterimol/B3: 4.85061
  Sterimol/B4: 6.21274  Sterimol/L: 16.2929 
 
 Surface and Volume Properties
  Accessible surface: 527.173  Positive charged surface: 244.723  Negative charged surface: 282.45  Volume: 260.875
  Hydrophobic surface: 278.502  Hydrophilic surface: 248.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.