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COMGENEX-ZINC04708377

 MMsINC code: MMs01153429
Type: Neutral
Formula: C22H28N2O4S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)COC)CCOC)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-16-4-6-17(7-5-16)22-18-9-13-29-19(18)8-10-24(22)20(25)14-23(11-12-27-2)21(26)15-28-3/h4-7,9,13,22H,8,10-12,14-15H2,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.00924  SlogP: 2.74749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919127  Sterimol/B1: 3.89072  Sterimol/B2: 3.91477  Sterimol/B3: 4.11461
  Sterimol/B4: 10.0193  Sterimol/L: 16.6707 
 
 Surface and Volume Properties
  Accessible surface: 703.231  Positive charged surface: 490.621  Negative charged surface: 212.61  Volume: 401.125
  Hydrophobic surface: 644.131  Hydrophilic surface: 59.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.