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OTAVA-ZINC05012213

 MMsINC code: MMs02587063
Type: Neutral
Formula: C19H18BrN3OS
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)CNc1cc(ccc1)C
InChI:   InChI=1/C19H18BrN3OS/c1-13-3-2-4-16(9-13)21-12-18(24)23-19-22-11-17(25-19)10-14-5-7-15(20)8-6-14/h2-9,11,21H,10,12H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.343 g/mol  logS: -6.1693  SlogP: 4.85539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446677  Sterimol/B1: 2.27682  Sterimol/B2: 4.16633  Sterimol/B3: 5.45118
  Sterimol/B4: 5.927  Sterimol/L: 20.753 
 
 Surface and Volume Properties
  Accessible surface: 667.601  Positive charged surface: 352.091  Negative charged surface: 315.511  Volume: 356
  Hydrophobic surface: 579.844  Hydrophilic surface: 87.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.