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COMGENEX-ZINC04890842

 MMsINC code: MMs01166289
Type: Neutral
Formula: C23H27NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)CC)C1c1ccccc1)C(OCC(C)C)=O
InChI:   InChI=1/C23H27NO3S/c1-4-17-10-12-18(13-11-17)21(25)24-20(23(26)27-14-16(2)3)15-28-22(24)19-8-6-5-7-9-19/h5-13,16,20,22H,4,14-15H2,1-3H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -6.34243  SlogP: 4.80007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175716  Sterimol/B1: 1.98958  Sterimol/B2: 4.59852  Sterimol/B3: 4.65915
  Sterimol/B4: 10.0538  Sterimol/L: 15.1069 
 
 Surface and Volume Properties
  Accessible surface: 653.604  Positive charged surface: 428.291  Negative charged surface: 225.313  Volume: 393.625
  Hydrophobic surface: 528.388  Hydrophilic surface: 125.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.