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CHEMDIV-ZINC02938378

 MMsINC code: MMs00894302
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1occc1)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2O4S/c1-15-4-10-19(11-5-15)27(24,25)22-13-16-6-8-17(9-7-16)20(23)21-14-18-3-2-12-26-18/h2-5,10-12,16-17,22H,6-9,13-14H2,1H3,(H,21,23)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.17755  SlogP: 3.25552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122966  Sterimol/B1: 2.46358  Sterimol/B2: 2.74672  Sterimol/B3: 5.59257
  Sterimol/B4: 9.42153  Sterimol/L: 16.2725 
 
 Surface and Volume Properties
  Accessible surface: 672.523  Positive charged surface: 392.35  Negative charged surface: 280.173  Volume: 368.25
  Hydrophobic surface: 547.053  Hydrophilic surface: 125.47
 
 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.