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PUBCHEM-ZINC01421216

 MMsINC code: MMs02804537
Type: Neutral
Formula: C21H25BrN2O3S
SMILES:   Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2cc(C)c(OC)c(C)c2C)cc1
InChI:   InChI=1/C21H25BrN2O3S/c1-12-10-20(13(2)14(3)21(12)27-5)28(25,26)23-9-8-17-15(4)24-19-7-6-16(22)11-18(17)19/h6-7,10-11,23-24H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.412 g/mol  logS: -5.2777  SlogP: 4.69365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235628  Sterimol/B1: 2.12232  Sterimol/B2: 5.84102  Sterimol/B3: 6.38293
  Sterimol/B4: 7.7328  Sterimol/L: 13.6073 
 
 Surface and Volume Properties
  Accessible surface: 693.846  Positive charged surface: 376.303  Negative charged surface: 312.495  Volume: 399.875
  Hydrophobic surface: 585.102  Hydrophilic surface: 108.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.