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ASINEX-ZINC04133529

 MMsINC code: MMs00309231
Type: Ionized
Formula: C22H33N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CC[NH+](C)C)NCC1OCCC1
InChI:   InChI=1/C22H32N4O2S/c1-15-10-16(2)19-12-17(21(27)24-20(19)11-15)14-26(8-7-25(3)4)22(29)23-13-18-6-5-9-28-18/h10-12,18H,5-9,13-14H2,1-4H3,(H,23,29)(H,24,27)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.598 g/mol  logS: -5.10252  SlogP: 1.13894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124306  Sterimol/B1: 2.55274  Sterimol/B2: 5.30821  Sterimol/B3: 6.37472
  Sterimol/B4: 7.12561  Sterimol/L: 17.0223 
 
 Surface and Volume Properties
  Accessible surface: 706.283  Positive charged surface: 527.423  Negative charged surface: 178.86  Volume: 425.875
  Hydrophobic surface: 539.535  Hydrophilic surface: 166.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00309230
ASINEX-ZINC04133529