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ENAMINE-ZINC06553394

 MMsINC code: MMs01673024
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1c2c(nc1CN1C(=O)C(=O)N(CCC=3CCCCC=3)C1=O)cccc2
InChI:   InChI=1/C19H19N3O3S/c23-17-18(24)22(12-16-20-14-8-4-5-9-15(14)26-16)19(25)21(17)11-10-13-6-2-1-3-7-13/h4-6,8-9H,1-3,7,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -4.56799  SlogP: 3.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522886  Sterimol/B1: 2.51781  Sterimol/B2: 3.20241  Sterimol/B3: 4.34317
  Sterimol/B4: 7.98141  Sterimol/L: 18.3575 
 
 Surface and Volume Properties
  Accessible surface: 624.261  Positive charged surface: 375.011  Negative charged surface: 249.25  Volume: 336.625
  Hydrophobic surface: 477.787  Hydrophilic surface: 146.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.