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ASINEX-ZINC00904547

 MMsINC code: MMs00214194
Type: Neutral
Formula: C24H28N4O2S
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nnc(n1Cc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C24H28N4O2S/c1-17-9-8-10-18(2)28(17)22(30)16-31-24-26-25-23(20-13-6-7-14-21(20)29)27(24)15-19-11-4-3-5-12-19/h3-7,11-14,17-18,29H,8-10,15-16H2,1-2H3/t17-,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=367.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -7.06729  SlogP: 4.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693818  Sterimol/B1: 2.52038  Sterimol/B2: 4.49704  Sterimol/B3: 5.4744
  Sterimol/B4: 7.17966  Sterimol/L: 18.2142 
 
 Surface and Volume Properties
  Accessible surface: 691.875  Positive charged surface: 444.367  Negative charged surface: 247.508  Volume: 415.125
  Hydrophobic surface: 543.607  Hydrophilic surface: 148.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.