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CHEMDIV-ZINC06820636

 MMsINC code: MMs01043761
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1cc(NC(=O)Cn2c3cc(sc3cc2C(OC)=O)CC)c(OC)cc1
InChI:   InChI=1/C19H19ClN2O4S/c1-4-12-8-14-17(27-12)9-15(19(24)26-3)22(14)10-18(23)21-13-7-11(20)5-6-16(13)25-2/h5-9H,4,10H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -5.02225  SlogP: 4.61887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139652  Sterimol/B1: 2.50611  Sterimol/B2: 3.75848  Sterimol/B3: 6.41442
  Sterimol/B4: 10.119  Sterimol/L: 15.0085 
 
 Surface and Volume Properties
  Accessible surface: 672.186  Positive charged surface: 415.036  Negative charged surface: 257.15  Volume: 360.375
  Hydrophobic surface: 575.205  Hydrophilic surface: 96.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.