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SPECS-ZINC00623570

 MMsINC code: MMs03933044
Type: Neutral
Formula: C22H25BrN4O3S
SMILES:   Brc1cc(C)c(N2N=C(C)\C(=C/Nc3ccc(S(=O)(=O)N(CC)CC)cc3)\C2=O)c
c1
InChI:   InChI=1/C22H25BrN4O3S/c1-5-26(6-2)31(29,30)19-10-8-18(9-11-19)24-14-20-16(4)25-27(22(20)28)21-12-7-17(23)13-15(21)3/h7-14,24H,5-6H2,1-4H3/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.437 g/mol  logS: -5.86702  SlogP: 4.50652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548277  Sterimol/B1: 2.47409  Sterimol/B2: 2.96615  Sterimol/B3: 5.46678
  Sterimol/B4: 7.01443  Sterimol/L: 22.7457 
 
 Surface and Volume Properties
  Accessible surface: 750.034  Positive charged surface: 377.554  Negative charged surface: 372.48  Volume: 432
  Hydrophobic surface: 603.226  Hydrophilic surface: 146.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.