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ENAMINE-ZINC03417632

 MMsINC code: MMs01429898
Type: Neutral
Formula: C20H22N6O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(=O)Nc1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H22N6O3S/c1-3-25(4-2)30(28,29)19-12-5-16(6-13-19)7-14-20(27)22-17-8-10-18(11-9-17)26-15-21-23-24-26/h5-15H,3-4H2,1-2H3,(H,22,27)/b14-7+

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Potential Energy
Epot(MMFF94)=82.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.501 g/mol  logS: -4.09712  SlogP: 2.3447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251353  Sterimol/B1: 2.57438  Sterimol/B2: 2.86407  Sterimol/B3: 4.91005
  Sterimol/B4: 6.72166  Sterimol/L: 22.9197 
 
 Surface and Volume Properties
  Accessible surface: 699.509  Positive charged surface: 355.1  Negative charged surface: 310.129  Volume: 388.25
  Hydrophobic surface: 508.27  Hydrophilic surface: 191.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.