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CHEMDIV-ZINC01807802

 MMsINC code: MMs00868671
Type: Neutral
Formula: C20H21Br2NO4S
SMILES:   Brc1cc(Br)ccc1OCC(=O)Nc1sc2CC(CCc2c1C(OCC)=O)C
InChI:   InChI=1/C20H21Br2NO4S/c1-3-26-20(25)18-13-6-4-11(2)8-16(13)28-19(18)23-17(24)10-27-15-7-5-12(21)9-14(15)22/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,23,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=95.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.265 g/mol  logS: -7.89045  SlogP: 5.59204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261492  Sterimol/B1: 2.10112  Sterimol/B2: 2.53269  Sterimol/B3: 4.76078
  Sterimol/B4: 11.1211  Sterimol/L: 20.9051 
 
 Surface and Volume Properties
  Accessible surface: 736.967  Positive charged surface: 378.824  Negative charged surface: 358.143  Volume: 407.625
  Hydrophobic surface: 624.208  Hydrophilic surface: 112.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.