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NCID-ZINC05850720

 MMsINC code: MMs02507804
Type: Neutral
Formula: C21H30BrN3O6S
SMILES:   Brc1ccc(cc1)CSCC(NC(=O)CCC(N)C(OCC)=O)C(=O)NCC(OCC)=O
InChI:   InChI=1/C21H30BrN3O6S/c1-3-30-19(27)11-24-20(28)17(13-32-12-14-5-7-15(22)8-6-14)25-18(26)10-9-16(23)21(29)31-4-2/h5-8,16-17H,3-4,9-13,23H2,1-2H3,(H,24,28)(H,25,26)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.456 g/mol  logS: -5.03166  SlogP: 1.7834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445138  Sterimol/B1: 2.14339  Sterimol/B2: 3.41168  Sterimol/B3: 3.85052
  Sterimol/B4: 18.5223  Sterimol/L: 18.9218 
 
 Surface and Volume Properties
  Accessible surface: 887.727  Positive charged surface: 546.279  Negative charged surface: 341.448  Volume: 459.125
  Hydrophobic surface: 608.897  Hydrophilic surface: 278.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.