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CHEMDIV-ZINC03047751

 MMsINC code: MMs00907918
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)Nc3cc(C)c(cc3)C)c2C)cc1
InChI:   InChI=1/C22H26N2O4S/c1-6-24(7-2)29(26,27)18-10-11-20-19(13-18)16(5)21(28-20)22(25)23-17-9-8-14(3)15(4)12-17/h8-13H,6-7H2,1-5H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=73.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -6.62941  SlogP: 4.64086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283645  Sterimol/B1: 2.43298  Sterimol/B2: 2.55967  Sterimol/B3: 5.27379
  Sterimol/B4: 6.67027  Sterimol/L: 20.8507 
 
 Surface and Volume Properties
  Accessible surface: 691.692  Positive charged surface: 419.612  Negative charged surface: 267.742  Volume: 394.75
  Hydrophobic surface: 555.318  Hydrophilic surface: 136.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.