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OTAVA-ZINC00670333

 MMsINC code: MMs02556031
Type: Neutral
Formula: C16H11BrN2O2S
SMILES:   Brc1sc(cc1)\C=N\NC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C16H11BrN2O2S/c17-15-6-5-12(22-15)9-18-19-16(21)13-7-10-3-1-2-4-11(10)8-14(13)20/h1-9,20H,(H,19,21)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.246 g/mol  logS: -6.2624  SlogP: 4.1333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000965253  Sterimol/B1: 2.097  Sterimol/B2: 2.28586  Sterimol/B3: 2.49349
  Sterimol/B4: 7.19903  Sterimol/L: 19.2519 
 
 Surface and Volume Properties
  Accessible surface: 581.186  Positive charged surface: 242.031  Negative charged surface: 328.085  Volume: 297.375
  Hydrophobic surface: 468.026  Hydrophilic surface: 113.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.