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NCID-ZINC01753054

 MMsINC code: MMs02363015
Type: Neutral
Formula: C18H13BrN2O2S
SMILES:   Brc1cc(ccc1)C(=O)NC(=S)Nc1c2c(ccc1)c(O)ccc2
InChI:   InChI=1/C18H13BrN2O2S/c19-12-5-1-4-11(10-12)17(23)21-18(24)20-15-8-2-7-14-13(15)6-3-9-16(14)22/h1-10,22H,(H2,20,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.284 g/mol  logS: -7.42468  SlogP: 4.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229214  Sterimol/B1: 2.33771  Sterimol/B2: 4.2678  Sterimol/B3: 4.45321
  Sterimol/B4: 5.69155  Sterimol/L: 17.5212 
 
 Surface and Volume Properties
  Accessible surface: 590.55  Positive charged surface: 252.623  Negative charged surface: 327.022  Volume: 324.625
  Hydrophobic surface: 445.303  Hydrophilic surface: 145.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.