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PUBCHEM-ZINC03766922

 MMsINC code: MMs03075076
Type: Neutral
Formula: C24H21BrN4O2S
SMILES:   Brc1cc(ccc1OCC)C(=O)NC(=S)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H21BrN4O2S/c1-3-31-21-11-10-16(12-17(21)25)23(30)29-24(32)28-20-13-15(9-8-14(20)2)22-26-18-6-4-5-7-19(18)27-22/h4-13H,3H2,1-2H3,(H,26,27)(H2,28,29,30,32)

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Potential Energy
Epot(MMFF94)=149.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.428 g/mol  logS: -9.55217  SlogP: 5.82632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148406  Sterimol/B1: 3.96273  Sterimol/B2: 4.00404  Sterimol/B3: 5.28782
  Sterimol/B4: 8.37748  Sterimol/L: 22.1785 
 
 Surface and Volume Properties
  Accessible surface: 776.565  Positive charged surface: 408.582  Negative charged surface: 367.983  Volume: 433.5
  Hydrophobic surface: 620.703  Hydrophilic surface: 155.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.