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NIH-ZINC01001629

 MMsINC code: MMs02522429
Type: Neutral
Formula: C16H18BrN3O4S
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(S(=O)(=O)C)CC2)cc1
InChI:   InChI=1/C16H18BrN3O4S/c1-25(22,23)20-10-8-19(9-11-20)13-4-2-12(3-5-13)18-16(21)14-6-7-15(17)24-14/h2-7H,8-11H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.307 g/mol  logS: -4.46838  SlogP: 2.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478797  Sterimol/B1: 2.07193  Sterimol/B2: 2.64778  Sterimol/B3: 5.24402
  Sterimol/B4: 5.7527  Sterimol/L: 19.7597 
 
 Surface and Volume Properties
  Accessible surface: 627.202  Positive charged surface: 318.527  Negative charged surface: 308.674  Volume: 338.125
  Hydrophobic surface: 496.355  Hydrophilic surface: 130.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.