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NANOSIN-ZINC01514500

 MMsINC code: MMs02198236
Type: Neutral
Formula: C19H13BrN2O2S
SMILES:   Brc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)c2ncccc2c1
InChI:   InChI=1/C19H13BrN2O2S/c20-16-10-15-6-3-9-21-19(15)18(12-16)22-25(23,24)17-8-7-13-4-1-2-5-14(13)11-17/h1-12,22H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.295 g/mol  logS: -6.60353  SlogP: 4.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256031  Sterimol/B1: 3.16226  Sterimol/B2: 4.07451  Sterimol/B3: 6.5855
  Sterimol/B4: 6.61303  Sterimol/L: 13.0584 
 
 Surface and Volume Properties
  Accessible surface: 570.488  Positive charged surface: 247.699  Negative charged surface: 309.073  Volume: 329.625
  Hydrophobic surface: 480.021  Hydrophilic surface: 90.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.