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COMGENEX-ZINC06801648

MMsINC code: MMs01211022

Type: Neutral
Formula: C21H26N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCNC(=O)C(C)C)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H26N4O2S/c1-13(2)18-16-12-17(20(27)23-11-10-22-19(26)14(3)4)28-21(16)25(24-18)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -5.40317  SlogP: 3.7124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237599  Sterimol/B1: 2.35484  Sterimol/B2: 2.47589  Sterimol/B3: 4.89077
  Sterimol/B4: 10.3224  Sterimol/L: 19.6107 
 
 Surface and Volume Properties
  Accessible surface: 729.668  Positive charged surface: 443.611  Negative charged surface: 281.864  Volume: 387.875
  Hydrophobic surface: 557.032  Hydrophilic surface: 172.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.