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NANOSIN-ZINC01153865

 MMsINC code: MMs02193552
Type: Neutral
Formula: C20H19ClN4O6S
SMILES:   Clc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(OC)nc(OC)c3)cc2)c(OC)cc1
InChI:   InChI=1/C20H19ClN4O6S/c1-29-16-9-4-12(21)10-15(16)19(26)22-13-5-7-14(8-6-13)32(27,28)25-17-11-18(30-2)24-20(23-17)31-3/h4-11H,1-3H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.913 g/mol  logS: -6.02926  SlogP: 3.2089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522401  Sterimol/B1: 3.80359  Sterimol/B2: 4.59089  Sterimol/B3: 4.64626
  Sterimol/B4: 8.3566  Sterimol/L: 18.8613 
 
 Surface and Volume Properties
  Accessible surface: 726.97  Positive charged surface: 452.346  Negative charged surface: 274.624  Volume: 401
  Hydrophobic surface: 560.723  Hydrophilic surface: 166.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.