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CHEMDIV-ZINC04712038

 MMsINC code: MMs00943402
Type: Neutral
Formula: C23H39N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(Cc1ccccc1)CCCC)CCC
InChI:   InChI=1/C23H39N3O3S/c1-3-5-15-25(20-21-10-7-6-8-11-21)16-9-14-24-23(27)22-12-17-26(18-13-22)30(28,29)19-4-2/h6-8,10-11,22H,3-5,9,12-20H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.649 g/mol  logS: -3.39675  SlogP: 3.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611104  Sterimol/B1: 2.54207  Sterimol/B2: 3.99219  Sterimol/B3: 5.52483
  Sterimol/B4: 11.2231  Sterimol/L: 21.3803 
 
 Surface and Volume Properties
  Accessible surface: 813.943  Positive charged surface: 577.051  Negative charged surface: 236.892  Volume: 446.75
  Hydrophobic surface: 669.383  Hydrophilic surface: 144.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00943403
CHEMDIV-ZINC04712038