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CHEMDIV-ZINC02912063

 MMsINC code: MMs00889579
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCC1)C(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O3S/c1-17-8-11-20(12-9-17)30(28,29)25-21-16-18(23(27)24-19-6-2-3-7-19)10-13-22(21)26-14-4-5-15-26/h8-13,16,19,25H,2-7,14-15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -5.10248  SlogP: 4.06842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152736  Sterimol/B1: 2.14668  Sterimol/B2: 2.51475  Sterimol/B3: 7.39751
  Sterimol/B4: 11.5275  Sterimol/L: 15.8072 
 
 Surface and Volume Properties
  Accessible surface: 703.815  Positive charged surface: 464.673  Negative charged surface: 239.142  Volume: 408.875
  Hydrophobic surface: 583.7  Hydrophilic surface: 120.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.