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ASINEX-ZINC04131576

 MMsINC code: MMs00308114
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CC1OCCC1)NCCCN(C)C
InChI:   InChI=1/C22H32N4O2S/c1-16-7-8-20-17(12-16)13-18(21(27)24-20)14-26(15-19-6-4-11-28-19)22(29)23-9-5-10-25(2)3/h7-8,12-13,19H,4-6,9-11,14-15H2,1-3H3,(H,23,29)(H,24,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=73.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.85476  SlogP: 2.63772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618253  Sterimol/B1: 3.20372  Sterimol/B2: 4.04303  Sterimol/B3: 4.20852
  Sterimol/B4: 10.3657  Sterimol/L: 17.9248 
 
 Surface and Volume Properties
  Accessible surface: 725.444  Positive charged surface: 548.634  Negative charged surface: 176.81  Volume: 416
  Hydrophobic surface: 613.125  Hydrophilic surface: 112.319
 
 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


MMs00308115
ASINEX-ZINC04131576