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COMGENEX-ZINC04876174

 MMsINC code: MMs01165414
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CCC)CCOC)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O3S/c1-4-5-21(26)24(13-14-28-3)16-22(27)25-12-10-20-19(11-15-29-20)23(25)18-8-6-17(2)7-9-18/h6-9,11,15,23H,4-5,10,12-14,16H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.59095  SlogP: 3.90119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350501  Sterimol/B1: 2.06759  Sterimol/B2: 3.27851  Sterimol/B3: 8.36066
  Sterimol/B4: 8.69554  Sterimol/L: 15.1761 
 
 Surface and Volume Properties
  Accessible surface: 696.507  Positive charged surface: 494.903  Negative charged surface: 201.604  Volume: 411.875
  Hydrophobic surface: 639.282  Hydrophilic surface: 57.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.