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ASINEX-ZINC00904548

 MMsINC code: MMs00214195
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.595 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: 0.0517041  Sterimol/B1: 2.75911  Sterimol/B2: 3.75556  Sterimol/B3: 4.84235
  Sterimol/B4: 7.92602  Sterimol/L: 18.6057 
 
 Surface and Volume Properties
  Accessible surface: 698.157  Positive charged surface: 435.357  Negative charged surface: 262.8  Volume: 419.625
  Hydrophobic surface: 543.066  Hydrophilic surface: 155.091
 
 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.