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OTAVA-ZINC04821449

 MMsINC code: MMs02586276
Type: Ionized
Formula: C10H11INO4S-
SMILES:   Ic1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1
InChI:   InChI=1/C10H12INO4S/c11-8-3-5-9(6-4-8)17(15,16)12-7-1-2-10(13)14/h3-6,12H,1-2,7H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-1.26175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.171 g/mol  logS: -2.55436  SlogP: 0.0996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116555  Sterimol/B1: 2.78052  Sterimol/B2: 4.13897  Sterimol/B3: 4.90529
  Sterimol/B4: 5.93592  Sterimol/L: 14.8722 
 
 Surface and Volume Properties
  Accessible surface: 491.729  Positive charged surface: 195.728  Negative charged surface: 296.001  Volume: 241.5
  Hydrophobic surface: 304.758  Hydrophilic surface: 186.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02586275
OTAVA-ZINC04821449