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PUBCHEM-ZINC01783211

 MMsINC code: MMs02820733
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1cc(OC(C(=O)Nc2sc3c(CCCC3)c2C(OC)=O)C)ccc1
InChI:   InChI=1/C19H20BrNO4S/c1-11(25-13-7-5-6-12(20)10-13)17(22)21-18-16(19(23)24-2)14-8-3-4-9-15(14)26-18/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -6.28484  SlogP: 4.58194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367789  Sterimol/B1: 2.41322  Sterimol/B2: 5.18871  Sterimol/B3: 5.32583
  Sterimol/B4: 5.73614  Sterimol/L: 18.2029 
 
 Surface and Volume Properties
  Accessible surface: 663.122  Positive charged surface: 378.122  Negative charged surface: 285  Volume: 365.25
  Hydrophobic surface: 575.313  Hydrophilic surface: 87.809
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.