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NANOSIN-ZINC00754648

 MMsINC code: MMs02193047
Type: Neutral
Formula: C18H12BrN3O2S
SMILES:   Brc1c2c(nccc2)c(NS(=O)(=O)c2c3ncccc3ccc2)cc1
InChI:   InChI=1/C18H12BrN3O2S/c19-14-8-9-15(18-13(14)6-3-11-21-18)22-25(23,24)16-7-1-4-12-5-2-10-20-17(12)16/h1-11,22H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.283 g/mol  logS: -5.31419  SlogP: 4.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142179  Sterimol/B1: 2.98737  Sterimol/B2: 4.27076  Sterimol/B3: 4.64914
  Sterimol/B4: 7.31566  Sterimol/L: 14.3414 
 
 Surface and Volume Properties
  Accessible surface: 565.6  Positive charged surface: 273.227  Negative charged surface: 282.597  Volume: 323.375
  Hydrophobic surface: 468.465  Hydrophilic surface: 97.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.