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COMGENEX-ZINC04504728

 MMsINC code: MMs01142480
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S(Oc1ccc(cc1)CN(CC(C)C)C(=O)NCc1ccccc1)(=O)(=O)CC
InChI:   InChI=1/C21H28N2O4S/c1-4-28(25,26)27-20-12-10-19(11-13-20)16-23(15-17(2)3)21(24)22-14-18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=55.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.36557  SlogP: 4.3157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0693156  Sterimol/B1: 3.74802  Sterimol/B2: 4.29709  Sterimol/B3: 4.87477
  Sterimol/B4: 5.81076  Sterimol/L: 19.5352 
 
 Surface and Volume Properties
  Accessible surface: 684.367  Positive charged surface: 415.248  Negative charged surface: 269.12  Volume: 389.375
  Hydrophobic surface: 521.088  Hydrophilic surface: 163.279
 
 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.