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COMGENEX-ZINC06696530

 MMsINC code: MMs01188305
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1cccc1CC(=O)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CCOC
InChI:   InChI=1/C22H31N3O3S/c1-16(2)22(27)23-18-8-9-20(24(3)4)17(13-18)15-25(10-11-28-5)21(26)14-19-7-6-12-29-19/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=169.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -3.7441  SlogP: 3.89267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681424  Sterimol/B1: 3.20536  Sterimol/B2: 4.61167  Sterimol/B3: 4.97859
  Sterimol/B4: 7.20761  Sterimol/L: 19.0316 
 
 Surface and Volume Properties
  Accessible surface: 698.02  Positive charged surface: 513.333  Negative charged surface: 184.686  Volume: 415.5
  Hydrophobic surface: 608.929  Hydrophilic surface: 89.091
 
 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.