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ENAMINE-ZINC03329101

 MMsINC code: MMs01375444
Type: Neutral
Formula: C17H15Br2N3O3S
SMILES:   Brc1ccc(Br)cc1S(=O)(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C17H15Br2N3O3S/c1-11-16(17(23)22(21(11)2)13-6-4-3-5-7-13)20-26(24,25)15-10-12(18)8-9-14(15)19/h3-10,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.199 g/mol  logS: -5.86007  SlogP: 3.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102582  Sterimol/B1: 2.30283  Sterimol/B2: 2.5338  Sterimol/B3: 5.52386
  Sterimol/B4: 6.92294  Sterimol/L: 18.1797 
 
 Surface and Volume Properties
  Accessible surface: 616.919  Positive charged surface: 265.425  Negative charged surface: 351.494  Volume: 361.75
  Hydrophobic surface: 524.641  Hydrophilic surface: 92.278
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.