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NANOSIN-ZINC01518024

 MMsINC code: MMs02198972
Type: Neutral
Formula: C15H11BrN2O2S
SMILES:   Brc1c2c(cccc2)c(S(=O)(=O)Nc2ncccc2)cc1
InChI:   InChI=1/C15H11BrN2O2S/c16-13-8-9-14(12-6-2-1-5-11(12)13)21(19,20)18-15-7-3-4-10-17-15/h1-10H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.235 g/mol  logS: -5.06811  SlogP: 3.7981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240441  Sterimol/B1: 2.56379  Sterimol/B2: 3.16489  Sterimol/B3: 5.14117
  Sterimol/B4: 7.3647  Sterimol/L: 12.0288 
 
 Surface and Volume Properties
  Accessible surface: 501.853  Positive charged surface: 216.987  Negative charged surface: 277.081  Volume: 278.75
  Hydrophobic surface: 420.459  Hydrophilic surface: 81.394
 
 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.