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COMGENEX-ZINC06801844

 MMsINC code: MMs01211242
Type: Neutral
Formula: C21H28N4OS
SMILES:   S(Cc1cc(ccc1)C(=O)NC(C)C)c1nc(C)c(C)c(n1)N1CCCC1
InChI:   InChI=1/C21H28N4OS/c1-14(2)22-20(26)18-9-7-8-17(12-18)13-27-21-23-16(4)15(3)19(24-21)25-10-5-6-11-25/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=87.6581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -5.74424  SlogP: 4.39054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688374  Sterimol/B1: 3.06287  Sterimol/B2: 3.77182  Sterimol/B3: 6.27775
  Sterimol/B4: 7.44493  Sterimol/L: 19.131 
 
 Surface and Volume Properties
  Accessible surface: 711.104  Positive charged surface: 483.216  Negative charged surface: 227.887  Volume: 389.125
  Hydrophobic surface: 568.78  Hydrophilic surface: 142.324
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.