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IFLAB-ZINC04338563

 MMsINC code: MMs02043473
Type: Neutral
Formula: C19H29N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H29N3O5S/c1-14(2)9-10-20-18(23)19(24)21-13-17-22(11-4-12-27-17)28(25,26)16-7-5-15(3)6-8-16/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=97.6959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -4.0509  SlogP: 1.01062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076072  Sterimol/B1: 2.48023  Sterimol/B2: 3.87478  Sterimol/B3: 4.02307
  Sterimol/B4: 10.8135  Sterimol/L: 18.9052 
 
 Surface and Volume Properties
  Accessible surface: 695.515  Positive charged surface: 478.237  Negative charged surface: 217.278  Volume: 381.125
  Hydrophobic surface: 538.126  Hydrophilic surface: 157.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.