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CHEMDIV-ZINC04905740

 MMsINC code: MMs00962976
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(NCCN(CC)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C1CCC1
InChI:   InChI=1/C23H29N3O3S/c1-2-25(20-9-4-3-5-10-20)16-14-24-30(28,29)21-11-12-22-19(17-21)13-15-26(22)23(27)18-7-6-8-18/h3-5,9-12,17-18,24H,2,6-8,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -4.37587  SlogP: 3.18057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095047  Sterimol/B1: 4.15369  Sterimol/B2: 4.38493  Sterimol/B3: 6.44671
  Sterimol/B4: 6.51783  Sterimol/L: 18.6168 
 
 Surface and Volume Properties
  Accessible surface: 715.564  Positive charged surface: 336.985  Negative charged surface: 221.619  Volume: 409.875
  Hydrophobic surface: 581.856  Hydrophilic surface: 133.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.