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CHEMDIV-ZINC04758454

 MMsINC code: MMs00947630
Type: Neutral
Formula: C19H21BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)NCc2cc(OC)ccc2)c2N(CCc2c1)C(=O)CC
InChI:   InChI=1/C19H21BrN2O4S/c1-3-18(23)22-8-7-14-10-15(20)11-17(19(14)22)27(24,25)21-12-13-5-4-6-16(9-13)26-2/h4-6,9-11,21H,3,7-8,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.357 g/mol  logS: -4.62063  SlogP: 3.50167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256275  Sterimol/B1: 2.30587  Sterimol/B2: 3.12223  Sterimol/B3: 3.16043
  Sterimol/B4: 11.2063  Sterimol/L: 16.5796 
 
 Surface and Volume Properties
  Accessible surface: 651.296  Positive charged surface: 384.622  Negative charged surface: 266.673  Volume: 367
  Hydrophobic surface: 545.121  Hydrophilic surface: 106.175
 
 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.