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NANOSIN-ZINC01881719

 MMsINC code: MMs02199551
Type: Neutral
Formula: C22H13Cl2IN2O3
SMILES:   Ic1cc(Cl)cc(C(=O)Nc2cc(Cl)c(Oc3c4ncccc4ccc3)cc2)c1O
InChI:   InChI=1/C22H13Cl2IN2O3/c23-13-9-15(21(28)17(25)10-13)22(29)27-14-6-7-18(16(24)11-14)30-19-5-1-3-12-4-2-8-26-20(12)19/h1-11,28H,(H,27,29)

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Potential Energy
Epot(MMFF94)=132.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.167 g/mol  logS: -7.82427  SlogP: 6.8964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904867  Sterimol/B1: 2.41446  Sterimol/B2: 4.98047  Sterimol/B3: 6.2626
  Sterimol/B4: 7.10622  Sterimol/L: 19.0134 
 
 Surface and Volume Properties
  Accessible surface: 702.386  Positive charged surface: 291.618  Negative charged surface: 406.477  Volume: 396.5
  Hydrophobic surface: 626.625  Hydrophilic surface: 75.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.