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CHEMDIV-ZINC06893582

 MMsINC code: MMs01055187
Type: Neutral
Formula: C20H27N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H27N3O5S/c1-27-18-7-6-15(12-19(18)28-2)8-9-21-20(24)17-13-16(14-22-17)29(25,26)23-10-4-3-5-11-23/h6-7,12-14,22H,3-5,8-11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=69.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -2.72499  SlogP: 2.17897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387956  Sterimol/B1: 2.59796  Sterimol/B2: 3.72527  Sterimol/B3: 4.89186
  Sterimol/B4: 6.59909  Sterimol/L: 22.3346 
 
 Surface and Volume Properties
  Accessible surface: 724.214  Positive charged surface: 516.035  Negative charged surface: 208.179  Volume: 387.625
  Hydrophobic surface: 555.596  Hydrophilic surface: 168.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.