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COMGENEX-ZINC04087893

 MMsINC code: MMs01129011
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   s1c(nnc1SC(CC)C(OCC)=O)NC(=O)CCc1ccccc1
InChI:   InChI=1/C17H21N3O3S2/c1-3-13(15(22)23-4-2)24-17-20-19-16(25-17)18-14(21)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -6.12397  SlogP: 3.54317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034492  Sterimol/B1: 2.38034  Sterimol/B2: 2.70226  Sterimol/B3: 4.5968
  Sterimol/B4: 8.92257  Sterimol/L: 20.2948 
 
 Surface and Volume Properties
  Accessible surface: 686.392  Positive charged surface: 403.662  Negative charged surface: 282.73  Volume: 351.125
  Hydrophobic surface: 501.213  Hydrophilic surface: 185.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.