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CHEMDIV-ZINC06931459

 MMsINC code: MMs01063902
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7133 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: 0.0251256  Sterimol/B1: 2.1533  Sterimol/B2: 2.76101  Sterimol/B3: 4.42928
  Sterimol/B4: 7.46506  Sterimol/L: 21.6161 
 
 Surface and Volume Properties
  Accessible surface: 688.82  Positive charged surface: 508.714  Negative charged surface: 174.616  Volume: 375.5
  Hydrophobic surface: 556.305  Hydrophilic surface: 132.515
 
 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.