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IFLAB-ZINC01514833

 MMsINC code: MMs01985038
Type: Neutral
Formula: C21H26N2O5S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C21H26N2O5S2/c1-4-23(5-2)30(26,27)15-12-10-14(11-13-15)19(24)22-20-18(21(25)28-6-3)16-8-7-9-17(16)29-20/h10-13H,4-9H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=96.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.58 g/mol  logS: -5.17039  SlogP: 3.69624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524509  Sterimol/B1: 2.23187  Sterimol/B2: 5.92514  Sterimol/B3: 6.16145
  Sterimol/B4: 6.38988  Sterimol/L: 19.79 
 
 Surface and Volume Properties
  Accessible surface: 728.661  Positive charged surface: 453.766  Negative charged surface: 274.894  Volume: 412
  Hydrophobic surface: 547.696  Hydrophilic surface: 180.965
 
 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.