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NANOSIN-ZINC01516639

 MMsINC code: MMs02198839
Type: Neutral
Formula: C22H16ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc3c(nc2)cccc3)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C22H16ClN3O3S/c23-20-11-10-18(13-19(20)22(27)25-16-7-2-1-3-8-16)30(28,29)26-17-12-15-6-4-5-9-21(15)24-14-17/h1-14,26H,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.907 g/mol  logS: -6.33954  SlogP: 4.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212676  Sterimol/B1: 4.4001  Sterimol/B2: 5.36243  Sterimol/B3: 5.72486
  Sterimol/B4: 7.13662  Sterimol/L: 14.172 
 
 Surface and Volume Properties
  Accessible surface: 659.95  Positive charged surface: 318.434  Negative charged surface: 337.182  Volume: 377
  Hydrophobic surface: 539.034  Hydrophilic surface: 120.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.