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ENAMINE-ZINC03429528

 MMsINC code: MMs01436672
Type: Neutral
Formula: C20H23N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)n1CC
InChI:   InChI=1/C20H23N5O2S2/c1-2-25-19(17-8-5-13-28-17)22-23-20(25)29-14-18(26)21-15-6-3-4-7-16(15)24-9-11-27-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=154.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.569 g/mol  logS: -6.35127  SlogP: 3.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287641  Sterimol/B1: 3.26223  Sterimol/B2: 3.39714  Sterimol/B3: 4.03426
  Sterimol/B4: 7.66298  Sterimol/L: 19.562 
 
 Surface and Volume Properties
  Accessible surface: 697.971  Positive charged surface: 446.069  Negative charged surface: 251.902  Volume: 393.875
  Hydrophobic surface: 556.217  Hydrophilic surface: 141.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.