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IFLAB-ZINC01514841

 MMsINC code: MMs01985039
Type: Neutral
Formula: C19H22N2O5S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C19H22N2O5S2/c1-4-26-19(23)16-14-6-5-7-15(14)27-18(16)20-17(22)12-8-10-13(11-9-12)28(24,25)21(2)3/h8-11H,4-7H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=97.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.526 g/mol  logS: -4.51597  SlogP: 2.91604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412918  Sterimol/B1: 2.50393  Sterimol/B2: 2.64525  Sterimol/B3: 4.61038
  Sterimol/B4: 9.28198  Sterimol/L: 18.5382 
 
 Surface and Volume Properties
  Accessible surface: 693.449  Positive charged surface: 450.337  Negative charged surface: 243.111  Volume: 373.125
  Hydrophobic surface: 548.323  Hydrophilic surface: 145.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.