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ENAMINE-ZINC03216690

 MMsINC code: MMs01310535
Type: Neutral
Formula: C22H20N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)C(C#N)c1nc(O)c2cc(ccc2n1)C
InChI:   InChI=1/C22H20N4O5S/c1-14-2-7-19-17(12-14)22(28)25-21(24-19)18(13-23)20(27)15-3-5-16(6-4-15)32(29,30)26-8-10-31-11-9-26/h2-7,12,18H,8-11H2,1H3,(H,24,25,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=87.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.491 g/mol  logS: -4.98072  SlogP: 2.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402973  Sterimol/B1: 3.68496  Sterimol/B2: 4.03422  Sterimol/B3: 4.91959
  Sterimol/B4: 6.27688  Sterimol/L: 21.2516 
 
 Surface and Volume Properties
  Accessible surface: 708.416  Positive charged surface: 410.803  Negative charged surface: 292.303  Volume: 397.5
  Hydrophobic surface: 466.079  Hydrophilic surface: 242.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.