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CHEMDIV-ZINC03640893

 MMsINC code: MMs00913017
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(C(=O)CN2CCCCC2)C1c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H29N3O4S/c1-30-20-12-10-19(11-13-20)23-25(22(27)18-24-14-6-3-7-15-24)16-17-26(23)31(28,29)21-8-4-2-5-9-21/h2,4-5,8-13,23H,3,6-7,14-18H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -3.86491  SlogP: 2.8083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190371  Sterimol/B1: 2.55555  Sterimol/B2: 3.73359  Sterimol/B3: 5.89067
  Sterimol/B4: 12.9024  Sterimol/L: 15.5006 
 
 Surface and Volume Properties
  Accessible surface: 704.161  Positive charged surface: 500.45  Negative charged surface: 203.711  Volume: 416.75
  Hydrophobic surface: 631.534  Hydrophilic surface: 72.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00913018
CHEMDIV-ZINC03640893