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COMGENEX-ZINC00961259

 MMsINC code: MMs01127970
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)Nc1cc(ccc1)CC)C(=O)NCC(C)C
InChI:   InChI=1/C22H32N4O2S/c1-6-17-8-7-9-18(10-17)24-22(28)26(12-16(4)5)13-20-25-19(14-29-20)21(27)23-11-15(2)3/h7-10,14-16H,6,11-13H2,1-5H3,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=57.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.54124  SlogP: 5.04777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687796  Sterimol/B1: 3.07374  Sterimol/B2: 3.41866  Sterimol/B3: 5.98051
  Sterimol/B4: 8.92395  Sterimol/L: 19.7857 
 
 Surface and Volume Properties
  Accessible surface: 746.404  Positive charged surface: 488.693  Negative charged surface: 257.711  Volume: 421.875
  Hydrophobic surface: 578.713  Hydrophilic surface: 167.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.