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PUBCHEM-ZINC03458528

 MMsINC code: MMs03014451
Type: Neutral
Formula: C20H23N3O3S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C20H23N3O3S/c24-19(17-3-1-9-23(17)20(25)18-4-2-14-27-18)21-15-5-7-16(8-6-15)22-10-12-26-13-11-22/h2,4-8,14,17H,1,3,9-13H2,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=189.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -3.99939  SlogP: 2.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575088  Sterimol/B1: 2.54546  Sterimol/B2: 3.62668  Sterimol/B3: 4.10032
  Sterimol/B4: 8.8013  Sterimol/L: 18.6564 
 
 Surface and Volume Properties
  Accessible surface: 639.943  Positive charged surface: 427.912  Negative charged surface: 212.031  Volume: 357.125
  Hydrophobic surface: 562.963  Hydrophilic surface: 76.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.