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CHEMDIV-ZINC06931437

 MMsINC code: MMs01063901
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C20H27N3O4S/c1-23(13-20(24)21-12-14-5-4-10-27-14)28(25,26)15-8-9-19-17(11-15)16-6-2-3-7-18(16)22-19/h8-9,11,14,22H,2-7,10,12-13H2,1H3,(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.54474  SlogP: 1.96234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337504  Sterimol/B1: 2.2584  Sterimol/B2: 3.58247  Sterimol/B3: 4.73373
  Sterimol/B4: 7.23759  Sterimol/L: 21.6246 
 
 Surface and Volume Properties
  Accessible surface: 690.922  Positive charged surface: 511.336  Negative charged surface: 174.095  Volume: 377
  Hydrophobic surface: 557.091  Hydrophilic surface: 133.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.