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ASINEX-ZINC04905669

 MMsINC code: MMs00401065
Type: Neutral
Formula: C11H12INO4S
SMILES:   Ic1cc(cc(OC)c1O)C1SCC(N1)C(O)=O
InChI:   InChI=1/C11H12INO4S/c1-17-8-3-5(2-6(12)9(8)14)10-13-7(4-18-10)11(15)16/h2-3,7,10,13-14H,4H2,1H3,(H,15,16)/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.19 g/mol  logS: -2.82262  SlogP: 1.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848247  Sterimol/B1: 2.51387  Sterimol/B2: 3.5275  Sterimol/B3: 3.97483
  Sterimol/B4: 8.24948  Sterimol/L: 13.8231 
 
 Surface and Volume Properties
  Accessible surface: 489.065  Positive charged surface: 260.273  Negative charged surface: 228.792  Volume: 252.75
  Hydrophobic surface: 295.128  Hydrophilic surface: 193.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00401066
ASINEX-ZINC04905669