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CHEMDIV-ZINC03662149

 MMsINC code: MMs00915899
Type: Neutral
Formula: C18H19BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)NCc2cc(OC)ccc2)c2N(CCc2c1)C(=O)C
InChI:   InChI=1/C18H19BrN2O4S/c1-12(22)21-7-6-14-9-15(19)10-17(18(14)21)26(23,24)20-11-13-4-3-5-16(8-13)25-2/h3-5,8-10,20H,6-7,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.33 g/mol  logS: -4.41886  SlogP: 3.11157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278131  Sterimol/B1: 2.35122  Sterimol/B2: 3.09185  Sterimol/B3: 3.79568
  Sterimol/B4: 10.1725  Sterimol/L: 16.8043 
 
 Surface and Volume Properties
  Accessible surface: 623.857  Positive charged surface: 351.658  Negative charged surface: 272.199  Volume: 351
  Hydrophobic surface: 534.129  Hydrophilic surface: 89.728
 
 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.