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COMGENEX-ZINC06802011

 MMsINC code: MMs01211440
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCc1occc1)c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C23H28N4O2S/c1-4-12-27(3)21-14-19(5-2)25-23(26-21)30-16-17-8-10-18(11-9-17)22(28)24-15-20-7-6-13-29-20/h6-11,13-14H,4-5,12,15-16H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.62719  SlogP: 5.23327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565005  Sterimol/B1: 3.63476  Sterimol/B2: 4.23225  Sterimol/B3: 6.05744
  Sterimol/B4: 6.80129  Sterimol/L: 22.7955 
 
 Surface and Volume Properties
  Accessible surface: 781.7  Positive charged surface: 500.397  Negative charged surface: 281.303  Volume: 419.875
  Hydrophobic surface: 603.623  Hydrophilic surface: 178.077
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.