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PUBCHEM-ZINC02043204

 MMsINC code: MMs02863946
Type: Neutral
Formula: C20H20BrN3O2S
SMILES:   Brc1ccc(cc1)\C=C\CNCCNS(=O)(=O)c1c2c(ccc1)cncc2
InChI:   InChI=1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.369 g/mol  logS: -4.97365  SlogP: 3.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697222  Sterimol/B1: 2.65955  Sterimol/B2: 3.06388  Sterimol/B3: 6.14434
  Sterimol/B4: 6.63355  Sterimol/L: 19.7424 
 
 Surface and Volume Properties
  Accessible surface: 692.49  Positive charged surface: 368.464  Negative charged surface: 316.536  Volume: 377.75
  Hydrophobic surface: 564.249  Hydrophilic surface: 128.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02863947
PUBCHEM-ZINC02043204