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COMGENEX-ZINC04591693

 MMsINC code: MMs01150969
Type: Neutral
Formula: C23H31N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CCC)C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C23H31N3O2S/c1-3-5-13-24-23(28)25(14-4-2)17-21(27)26-15-11-20-19(12-16-29-20)22(26)18-9-7-6-8-10-18/h6-10,12,16,22H,3-5,11,13-15,17H2,1-2H3,(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -4.66444  SlogP: 4.53937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147521  Sterimol/B1: 3.43506  Sterimol/B2: 4.33519  Sterimol/B3: 5.9755
  Sterimol/B4: 8.73249  Sterimol/L: 17.8946 
 
 Surface and Volume Properties
  Accessible surface: 716.972  Positive charged surface: 488.716  Negative charged surface: 228.256  Volume: 414.25
  Hydrophobic surface: 634.161  Hydrophilic surface: 82.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.