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ASINEX-ZINC00892322

 MMsINC code: MMs00210158
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(CC(=O)N1CCCCC1)c1nnc(n1CCc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C23H26N4O2S/c28-20-12-6-5-11-19(20)22-24-25-23(27(22)16-13-18-9-3-1-4-10-18)30-17-21(29)26-14-7-2-8-15-26/h1,3-6,9-12,28H,2,7-8,13-17H2

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Potential Energy
Epot(MMFF94)=77.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.47434  SlogP: 4.26437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402702  Sterimol/B1: 2.59549  Sterimol/B2: 3.50238  Sterimol/B3: 3.78397
  Sterimol/B4: 10.4074  Sterimol/L: 18.0652 
 
 Surface and Volume Properties
  Accessible surface: 705.403  Positive charged surface: 443.215  Negative charged surface: 262.188  Volume: 407
  Hydrophobic surface: 572.469  Hydrophilic surface: 132.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.