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COMGENEX-ZINC04087890

 MMsINC code: MMs01129010
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-/m0/s1

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Potential Energy
Epot(MMFF94)=50.4363 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: 0.0329354  Sterimol/B1: 2.26744  Sterimol/B2: 2.54126  Sterimol/B3: 4.77697
  Sterimol/B4: 8.94256  Sterimol/L: 20.2827 
 
 Surface and Volume Properties
  Accessible surface: 681.375  Positive charged surface: 401.531  Negative charged surface: 279.844  Volume: 350.75
  Hydrophobic surface: 496.56  Hydrophilic surface: 184.815
 
 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.