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CHEMDIV-ZINC06867128

 MMsINC code: MMs01048816
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6821 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: 0.0608663  Sterimol/B1: 2.39448  Sterimol/B2: 4.29747  Sterimol/B3: 5.72375
  Sterimol/B4: 9.00848  Sterimol/L: 18.9078 
 
 Surface and Volume Properties
  Accessible surface: 718.914  Positive charged surface: 477.733  Negative charged surface: 236.528  Volume: 416.5
  Hydrophobic surface: 533.816  Hydrophilic surface: 185.098
 
 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.