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ASINEX-ZINC04133528

 MMsINC code: MMs00309228
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCN(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)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=89.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -5.12691  SlogP: 2.55604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879962  Sterimol/B1: 2.46216  Sterimol/B2: 5.17861  Sterimol/B3: 6.19055
  Sterimol/B4: 7.25311  Sterimol/L: 18.1256 
 
 Surface and Volume Properties
  Accessible surface: 715.241  Positive charged surface: 537.907  Negative charged surface: 177.334  Volume: 416.5
  Hydrophobic surface: 603.146  Hydrophilic surface: 112.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00309229
ASINEX-ZINC04133528