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ASINEX-ZINC04860717

 MMsINC code: MMs00387445
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(CC(=O)NCC=C)c1nnc(n1C(C)c1ccccc1)-c1ccoc1C
InChI:   InChI=1/C20H22N4O2S/c1-4-11-21-18(25)13-27-20-23-22-19(17-10-12-26-15(17)3)24(20)14(2)16-8-6-5-7-9-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,21,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=113.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -6.86214  SlogP: 3.94562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518533  Sterimol/B1: 2.1188  Sterimol/B2: 3.76834  Sterimol/B3: 3.81586
  Sterimol/B4: 9.67062  Sterimol/L: 18.8133 
 
 Surface and Volume Properties
  Accessible surface: 639.749  Positive charged surface: 383.693  Negative charged surface: 256.057  Volume: 367.125
  Hydrophobic surface: 471.182  Hydrophilic surface: 168.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.