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CHEMDIV-ZINC06859646

 MMsINC code: MMs01048082
Type: Neutral
Formula: C20H22N2O3S2
SMILES:   s1c2cc(S(=O)(=O)CCC(=O)Nc3ccc(cc3)C(C)C)ccc2nc1C
InChI:   InChI=1/C20H22N2O3S2/c1-13(2)15-4-6-16(7-5-15)22-20(23)10-11-27(24,25)17-8-9-18-19(12-17)26-14(3)21-18/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=71.4657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -5.58568  SlogP: 4.53062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366652  Sterimol/B1: 2.14587  Sterimol/B2: 3.45184  Sterimol/B3: 4.63661
  Sterimol/B4: 7.79373  Sterimol/L: 21.8059 
 
 Surface and Volume Properties
  Accessible surface: 683.865  Positive charged surface: 390.39  Negative charged surface: 293.475  Volume: 366.375
  Hydrophobic surface: 523.539  Hydrophilic surface: 160.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.