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CHEMDIV-ZINC02928089

 MMsINC code: MMs00892856
Type: Neutral
Formula: C23H29BrN2O5S
SMILES:   Brc1cc(S(=O)(=O)NCCc2cc(OCC)c(OCC)cc2)c2N(CCc2c1)C(=O)CC
InChI:   InChI=1/C23H29BrN2O5S/c1-4-22(27)26-12-10-17-14-18(24)15-21(23(17)26)32(28,29)25-11-9-16-7-8-19(30-5-2)20(13-16)31-6-3/h7-8,13-15,25H,4-6,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.464 g/mol  logS: -5.3869  SlogP: 4.06654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780403  Sterimol/B1: 2.05148  Sterimol/B2: 4.1201  Sterimol/B3: 4.78314
  Sterimol/B4: 9.76165  Sterimol/L: 18.809 
 
 Surface and Volume Properties
  Accessible surface: 770.035  Positive charged surface: 484.146  Negative charged surface: 285.889  Volume: 445.875
  Hydrophobic surface: 620.694  Hydrophilic surface: 149.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.