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COMGENEX-ZINC04922415

 MMsINC code: MMs01169271
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)COC)CCOC)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-26-12-11-22(20(25)15-27-2)14-19(24)23-10-8-18-17(9-13-28-18)21(23)16-6-4-3-5-7-16/h3-7,9,13,21H,8,10-12,14-15H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.53532  SlogP: 2.43907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135294  Sterimol/B1: 2.88022  Sterimol/B2: 3.43759  Sterimol/B3: 5.21502
  Sterimol/B4: 8.56905  Sterimol/L: 16.4543 
 
 Surface and Volume Properties
  Accessible surface: 665.522  Positive charged surface: 480.694  Negative charged surface: 184.828  Volume: 383
  Hydrophobic surface: 616.29  Hydrophilic surface: 49.232
 
 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.