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ASINEX-ZINC04860774

 MMsINC code: MMs00387479
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CC(=O)NC(CC)C)c1nnc(n1C(C)c1ccccc1)-c1ccoc1C
InChI:   InChI=1/C21H26N4O2S/c1-5-14(2)22-19(26)13-28-21-24-23-20(18-11-12-27-16(18)4)25(21)15(3)17-9-7-6-8-10-17/h6-12,14-15H,5,13H2,1-4H3,(H,22,26)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=116.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -7.2221  SlogP: 4.55812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689128  Sterimol/B1: 2.17501  Sterimol/B2: 3.9552  Sterimol/B3: 5.43145
  Sterimol/B4: 7.99541  Sterimol/L: 18.1396 
 
 Surface and Volume Properties
  Accessible surface: 670.836  Positive charged surface: 417.483  Negative charged surface: 253.353  Volume: 385.75
  Hydrophobic surface: 537.457  Hydrophilic surface: 133.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.