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ENAMINE-ZINC03329168

 MMsINC code: MMs01375478
Type: Neutral
Formula: C20H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccc(cc1)C(OCC)=O)NCc1ccccc1
InChI:   InChI=1/C20H20N4O3S2/c1-2-27-18(26)15-8-10-16(11-9-15)22-17(25)13-28-20-24-23-19(29-20)21-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,23)(H,22,25)

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Potential Energy
Epot(MMFF94)=77.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -7.21596  SlogP: 4.3241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994172  Sterimol/B1: 2.61647  Sterimol/B2: 3.29731  Sterimol/B3: 3.54581
  Sterimol/B4: 5.03213  Sterimol/L: 27.565 
 
 Surface and Volume Properties
  Accessible surface: 757.115  Positive charged surface: 428.261  Negative charged surface: 328.854  Volume: 387.5
  Hydrophobic surface: 539.823  Hydrophilic surface: 217.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.