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ASINEX-ZINC00902383

 MMsINC code: MMs00212967
Type: Neutral
Formula: C19H24N4O5S2
SMILES:   S(CC(=O)NCC1OCCC1)c1oc(nn1)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C19H24N4O5S2/c24-17(20-12-15-4-3-11-27-15)13-29-19-22-21-18(28-19)14-5-7-16(8-6-14)30(25,26)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2,(H,20,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=60.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.556 g/mol  logS: -6.30858  SlogP: 1.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275944  Sterimol/B1: 2.40109  Sterimol/B2: 3.74216  Sterimol/B3: 5.20973
  Sterimol/B4: 5.62979  Sterimol/L: 24.1462 
 
 Surface and Volume Properties
  Accessible surface: 741.56  Positive charged surface: 480.537  Negative charged surface: 261.022  Volume: 395.125
  Hydrophobic surface: 521.725  Hydrophilic surface: 219.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.