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COMGENEX-ZINC04951244

 MMsINC code: MMs01171507
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CCCOC
InChI:   InChI=1/C20H27N3O3S/c1-3-4-6-16-7-9-17(10-8-16)19(25)23(12-5-13-26-2)15-18(24)22-20-21-11-14-27-20/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -5.25681  SlogP: 3.60307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780086  Sterimol/B1: 2.04463  Sterimol/B2: 3.23147  Sterimol/B3: 5.87045
  Sterimol/B4: 10.3894  Sterimol/L: 18.8296 
 
 Surface and Volume Properties
  Accessible surface: 710.548  Positive charged surface: 497.405  Negative charged surface: 213.143  Volume: 381.625
  Hydrophobic surface: 587.511  Hydrophilic surface: 123.037
 
 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.