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COMGENEX-ZINC06765291

 MMsINC code: MMs01200760
Type: Neutral
Formula: C21H28N4O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCCOC)c1nc(C)c(C)c(n1)N1CCCC1
InChI:   InChI=1/C21H28N4O2S/c1-15-16(2)23-21(24-19(15)25-11-4-5-12-25)28-14-17-6-8-18(9-7-17)20(26)22-10-13-27-3/h6-9H,4-5,10-14H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=96.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.23246  SlogP: 3.62854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559432  Sterimol/B1: 3.22949  Sterimol/B2: 3.9945  Sterimol/B3: 5.5475
  Sterimol/B4: 7.39595  Sterimol/L: 20.0339 
 
 Surface and Volume Properties
  Accessible surface: 735.696  Positive charged surface: 538.327  Negative charged surface: 197.369  Volume: 394.125
  Hydrophobic surface: 622.849  Hydrophilic surface: 112.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.