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CHEMDIV-ZINC06867125

MMsINC code: MMs01048815

Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C22H31N3O3S/c1-5-23(6-2)21(26)14-24-13-20(18-9-7-8-10-19(18)24)29-15-22(27)25-11-16(3)28-17(4)12-25/h7-10,13,16-17H,5-6,11-12,14-15H2,1-4H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.32367  SlogP: 3.504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599996  Sterimol/B1: 2.38047  Sterimol/B2: 4.22912  Sterimol/B3: 5.16005
  Sterimol/B4: 9.09219  Sterimol/L: 17.8694 
 
 Surface and Volume Properties
  Accessible surface: 723.396  Positive charged surface: 481.563  Negative charged surface: 237.18  Volume: 414.125
  Hydrophobic surface: 538.605  Hydrophilic surface: 184.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.