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COMGENEX-ZINC04561619

 MMsINC code: MMs01146421
Type: Neutral
Formula: C23H29NO4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)C1CC1c1ccccc1)CC(C)C)(=O)(=O)CC
InChI:   InChI=1/C23H29NO4S/c1-4-29(26,27)28-20-12-10-18(11-13-20)16-24(15-17(2)3)23(25)22-14-21(22)19-8-6-5-7-9-19/h5-13,17,21-22H,4,14-16H2,1-3H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.554 g/mol  logS: -4.56747  SlogP: 4.4698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542837  Sterimol/B1: 3.65028  Sterimol/B2: 3.93177  Sterimol/B3: 4.53128
  Sterimol/B4: 6.31283  Sterimol/L: 20.7039 
 
 Surface and Volume Properties
  Accessible surface: 701.507  Positive charged surface: 410.155  Negative charged surface: 291.352  Volume: 407.625
  Hydrophobic surface: 532.373  Hydrophilic surface: 169.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.