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COMGENEX-ZINC00964949

 MMsINC code: MMs01128670
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1c(cccc1C)C)C(=O)NC(CC)C
InChI:   InChI=1/C21H30N4O2S/c1-7-16(6)22-20(26)17-12-28-18(23-17)11-25(13(2)3)21(27)24-19-14(4)9-8-10-15(19)5/h8-10,12-13,16H,7,11H2,1-6H3,(H,22,26)(H,24,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -3.92215  SlogP: 4.99714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20328  Sterimol/B1: 2.87169  Sterimol/B2: 6.06106  Sterimol/B3: 6.64749
  Sterimol/B4: 7.08766  Sterimol/L: 14.325 
 
 Surface and Volume Properties
  Accessible surface: 690.908  Positive charged surface: 432.94  Negative charged surface: 257.967  Volume: 400.875
  Hydrophobic surface: 566.892  Hydrophilic surface: 124.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.