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ENAMINE-ZINC03516013

 MMsINC code: MMs01486120
Type: Neutral
Formula: C25H20BrN3O2S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChI:   InChI=1/C25H20BrN3O2S/c26-21-13-17-25(18-14-21)32(30,31)28-27-19-20-11-15-24(16-12-20)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19,28H/b27-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.424 g/mol  logS: -8.17816  SlogP: 6.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105745  Sterimol/B1: 2.51819  Sterimol/B2: 3.86971  Sterimol/B3: 5.64044
  Sterimol/B4: 8.82176  Sterimol/L: 16.9585 
 
 Surface and Volume Properties
  Accessible surface: 754.603  Positive charged surface: 350.256  Negative charged surface: 404.348  Volume: 434.125
  Hydrophobic surface: 643.976  Hydrophilic surface: 110.627
 
 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: 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.