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COMGENEX-ZINC06712914

 MMsINC code: MMs01192162
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(C(C(C)C)C)C(=O)COC)c(N(C)C)cc1
InChI:   InChI=1/C22H31N3O3S/c1-15(2)16(3)25(21(26)14-28-6)13-17-12-18(9-10-19(17)24(4)5)23-22(27)20-8-7-11-29-20/h7-12,15-16H,13-14H2,1-6H3,(H,23,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=182.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.32969  SlogP: 4.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134724  Sterimol/B1: 2.09839  Sterimol/B2: 3.51123  Sterimol/B3: 4.8041
  Sterimol/B4: 9.24135  Sterimol/L: 18.3856 
 
 Surface and Volume Properties
  Accessible surface: 671.106  Positive charged surface: 458.395  Negative charged surface: 212.711  Volume: 412.125
  Hydrophobic surface: 562.07  Hydrophilic surface: 109.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.