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ASINEX-ZINC00904465

 MMsINC code: MMs00214135
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CC(=O)NC(C)(C)C)c1nnc(n1Cc1occc1)Cc1ccccc1
InChI:   InChI=1/C20H24N4O2S/c1-20(2,3)21-18(25)14-27-19-23-22-17(12-15-8-5-4-6-9-15)24(19)13-16-10-7-11-26-16/h4-11H,12-14H2,1-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -5.80895  SlogP: 3.78337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624026  Sterimol/B1: 2.64223  Sterimol/B2: 4.67254  Sterimol/B3: 5.26606
  Sterimol/B4: 8.186  Sterimol/L: 17.5485 
 
 Surface and Volume Properties
  Accessible surface: 668.943  Positive charged surface: 385.769  Negative charged surface: 283.174  Volume: 373
  Hydrophobic surface: 508.824  Hydrophilic surface: 160.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.