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PUBCHEM-ZINC00727106

 MMsINC code: MMs02733664
Type: Neutral
Formula: C19H21NO4S2
SMILES:   s1c2c(CCC(Sc3ccccc3)C2O)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C19H21NO4S2/c1-3-24-19(23)15-13-9-10-14(25-12-7-5-4-6-8-12)16(22)17(13)26-18(15)20-11(2)21/h4-8,14,16,22H,3,9-10H2,1-2H3,(H,20,21)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=97.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.512 g/mol  logS: -5.3936  SlogP: 4.11917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399984  Sterimol/B1: 2.20935  Sterimol/B2: 2.45809  Sterimol/B3: 4.6288
  Sterimol/B4: 9.57574  Sterimol/L: 17.9414 
 
 Surface and Volume Properties
  Accessible surface: 651.228  Positive charged surface: 378.471  Negative charged surface: 272.757  Volume: 352.5
  Hydrophobic surface: 485.143  Hydrophilic surface: 166.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.