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CHEMDIV-ZINC04034564

 MMsINC code: MMs00923259
Type: Neutral
Formula: C22H37N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN(Cc1ccccc1)CCCC)CC
InChI:   InChI=1/C22H37N3O3S/c1-3-5-15-24(18-20-11-7-6-8-12-20)16-10-14-23-22(26)21-13-9-17-25(19-21)29(27,28)4-2/h6-8,11-12,21H,3-5,9-10,13-19H2,1-2H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.622 g/mol  logS: -3.19498  SlogP: 3.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624835  Sterimol/B1: 2.55591  Sterimol/B2: 4.37081  Sterimol/B3: 4.387
  Sterimol/B4: 11.2314  Sterimol/L: 20.2615 
 
 Surface and Volume Properties
  Accessible surface: 769.29  Positive charged surface: 546.246  Negative charged surface: 223.044  Volume: 430.75
  Hydrophobic surface: 627.01  Hydrophilic surface: 142.28
 
 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


MMs00923260
CHEMDIV-ZINC04034564