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NCID-ZINC04411306

 MMsINC code: MMs02385937
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S1C2N(C(C(OCC(=O)C)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C19H22N2O5S/c1-11(22)10-26-18(25)15-19(2,3)27-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -4.23065  SlogP: 0.90837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620892  Sterimol/B1: 2.28026  Sterimol/B2: 3.9493  Sterimol/B3: 4.2816
  Sterimol/B4: 7.47373  Sterimol/L: 19.9137 
 
 Surface and Volume Properties
  Accessible surface: 654.349  Positive charged surface: 347.82  Negative charged surface: 273.331  Volume: 358.125
  Hydrophobic surface: 449.089  Hydrophilic surface: 205.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.