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COMGENEX-ZINC04977547

 MMsINC code: MMs01172158
Type: Neutral
Formula: C23H31N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)C1CCCCC1)C
InChI:   InChI=1/C23H31N3O2S/c1-3-4-8-18-11-13-19(14-12-18)22(28)26(20-9-6-5-7-10-20)15-21(27)25-23-24-17(2)16-29-23/h11-14,16,20H,3-10,15H2,1-2H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=288.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -6.69693  SlogP: 5.20769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101919  Sterimol/B1: 3.18003  Sterimol/B2: 4.38814  Sterimol/B3: 5.21905
  Sterimol/B4: 8.14772  Sterimol/L: 20.2517 
 
 Surface and Volume Properties
  Accessible surface: 713.342  Positive charged surface: 473.458  Negative charged surface: 239.884  Volume: 406
  Hydrophobic surface: 597.858  Hydrophilic surface: 115.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.