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COMGENEX-ZINC06868827

 MMsINC code: MMs01217204
Type: Neutral
Formula: C21H28N4O2S
SMILES:   S(Cc1oc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N1CCCC1)C(C)(C)C
InChI:   InChI=1/C21H28N4O2S/c1-21(2,3)17-12-18(25-10-4-5-11-25)24-20(23-17)28-13-15-8-9-16(27-15)19(26)22-14-6-7-14/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.99153  SlogP: 4.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863219  Sterimol/B1: 3.92285  Sterimol/B2: 3.94092  Sterimol/B3: 5.12759
  Sterimol/B4: 8.76599  Sterimol/L: 18.4043 
 
 Surface and Volume Properties
  Accessible surface: 726.842  Positive charged surface: 486.494  Negative charged surface: 240.348  Volume: 395.75
  Hydrophobic surface: 494.998  Hydrophilic surface: 231.844
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.