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PUBCHEM-ZINC06149696

 MMsINC code: MMs03565956
Type: Neutral
Formula: C22H30N4O4S
SMILES:   S(CCCCC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C22H30N4O4S/c1-4-6-7-12-31-22-23-19-18(20(28)24-21(29)25(19)3)26(22)13-16(27)14-30-17-10-8-15(5-2)9-11-17/h8-11,16,27H,4-7,12-14H2,1-3H3,(H,24,28,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.572 g/mol  logS: -6.6082  SlogP: 3.73367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326601  Sterimol/B1: 2.556  Sterimol/B2: 3.67935  Sterimol/B3: 3.89719
  Sterimol/B4: 12.8144  Sterimol/L: 21.327 
 
 Surface and Volume Properties
  Accessible surface: 785.697  Positive charged surface: 557.228  Negative charged surface: 228.47  Volume: 424.125
  Hydrophobic surface: 551.982  Hydrophilic surface: 233.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.