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COMGENEX-ZINC06722402

 MMsINC code: MMs01193051
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1cccc1CC(=O)N(Cc1cc(NC(=O)NCC)ccc1N(C)C)CCOC
InChI:   InChI=1/C21H30N4O3S/c1-5-22-21(27)23-17-8-9-19(24(2)3)16(13-17)15-25(10-11-28-4)20(26)14-18-7-6-12-29-18/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H2,22,23,27)

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Potential Energy
Epot(MMFF94)=141.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -3.50163  SlogP: 3.43957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103342  Sterimol/B1: 2.96161  Sterimol/B2: 5.90536  Sterimol/B3: 5.91388
  Sterimol/B4: 5.97919  Sterimol/L: 19.3721 
 
 Surface and Volume Properties
  Accessible surface: 700.169  Positive charged surface: 527.007  Negative charged surface: 173.163  Volume: 409.875
  Hydrophobic surface: 595.364  Hydrophilic surface: 104.805
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.