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NCID-ZINC01857007

 MMsINC code: MMs02372330
Type: Ionized
Formula: C21H25Br2N2O4S-
SMILES:   Brc1cc(NC(=O)c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)c(S(=O)([O-])=[
NH])cc1Br
InChI:   InChI=1/C21H26Br2N2O4S/c1-20(2,3)12-7-11(8-13(18(12)26)21(4,5)6)19(27)25-16-9-14(22)15(23)10-17(16)30(24,28)29/h7-10H,1-6H3,(H4,24,25,26,27,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.315 g/mol  logS: -8.83696  SlogP: 5.7361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817129  Sterimol/B1: 2.65932  Sterimol/B2: 3.81167  Sterimol/B3: 4.17194
  Sterimol/B4: 9.5434  Sterimol/L: 17.5888 
 
 Surface and Volume Properties
  Accessible surface: 712.551  Positive charged surface: 327.129  Negative charged surface: 385.422  Volume: 439.5
  Hydrophobic surface: 504.604  Hydrophilic surface: 207.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02372329
NCID-ZINC01857007