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PUBCHEM-ZINC06633810

 MMsINC code: MMs03830663
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H31N3O3S/c1-18(2)20-9-11-22(12-10-20)30(28,29)26-15-13-25(14-16-26)17-23(27)24-19(3)21-7-5-4-6-8-21/h4-12,18-19H,13-17H2,1-3H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.11721  SlogP: 3.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494953  Sterimol/B1: 3.57034  Sterimol/B2: 3.86441  Sterimol/B3: 4.26579
  Sterimol/B4: 5.93802  Sterimol/L: 22.906 
 
 Surface and Volume Properties
  Accessible surface: 738.514  Positive charged surface: 478.955  Negative charged surface: 259.559  Volume: 419.875
  Hydrophobic surface: 592.623  Hydrophilic surface: 145.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03830664
PUBCHEM-ZINC06633810