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IFLAB-ZINC05267496

 MMsINC code: MMs02088581
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(CC(=O)NC1CCCC1)C1=NC(=O)N(C2=C1CCCC2)Cc1occc1
InChI:   InChI=1/C20H25N3O3S/c24-18(21-14-6-1-2-7-14)13-27-19-16-9-3-4-10-17(16)23(20(25)22-19)12-15-8-5-11-26-15/h5,8,11,14H,1-4,6-7,9-10,12-13H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=42.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -5.19447  SlogP: 4.5002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536872  Sterimol/B1: 2.42273  Sterimol/B2: 2.69887  Sterimol/B3: 5.00894
  Sterimol/B4: 9.32684  Sterimol/L: 18.1925 
 
 Surface and Volume Properties
  Accessible surface: 663.094  Positive charged surface: 440.773  Negative charged surface: 222.321  Volume: 364.125
  Hydrophobic surface: 534.299  Hydrophilic surface: 128.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.