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ASINEX-ZINC00921587

 MMsINC code: MMs00221418
Type: Neutral
Formula: C20H24BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N(CC(=O)NCc2ncccc2)C2CCCCC2)cc1
InChI:   InChI=1/C20H24BrN3O3S/c21-16-9-11-19(12-10-16)28(26,27)24(18-7-2-1-3-8-18)15-20(25)23-14-17-6-4-5-13-22-17/h4-6,9-13,18H,1-3,7-8,14-15H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.4 g/mol  logS: -4.69522  SlogP: 3.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149746  Sterimol/B1: 3.95842  Sterimol/B2: 4.1445  Sterimol/B3: 5.51158
  Sterimol/B4: 9.67345  Sterimol/L: 15.2648 
 
 Surface and Volume Properties
  Accessible surface: 674.756  Positive charged surface: 387.037  Negative charged surface: 287.719  Volume: 395
  Hydrophobic surface: 579.095  Hydrophilic surface: 95.661
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.