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OTAVA-ZINC01248706

 MMsINC code: MMs02559801
Type: Neutral
Formula: C18H10BrN3O3S2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\2/SC(=S)N(NC(=O)c3ccccc3)C/2=O)cc1
InChI:   InChI=1/C18H10BrN3O3S2/c19-10-6-7-12-11(8-10)13(16(24)20-12)14-17(25)22(18(26)27-14)21-15(23)9-4-2-1-3-5-9/h1-8H,(H,20,24)(H,21,23)/b14-13-

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Potential Energy
Epot(MMFF94)=107.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.332 g/mol  logS: -7.74125  SlogP: 3.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426885  Sterimol/B1: 3.53454  Sterimol/B2: 3.94385  Sterimol/B3: 5.23662
  Sterimol/B4: 7.48873  Sterimol/L: 17.0351 
 
 Surface and Volume Properties
  Accessible surface: 635.679  Positive charged surface: 238.476  Negative charged surface: 397.204  Volume: 346.875
  Hydrophobic surface: 398.494  Hydrophilic surface: 237.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.