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ASINEX-ZINC04241689

 MMsINC code: MMs00321392
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccc(N)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H22N4O2S/c22-15-9-6-13(7-10-15)19(26)25-21-24-17-11-8-14(12-18(17)28-21)20(27)23-16-4-2-1-3-5-16/h6-12,16H,1-5,22H2,(H,23,27)(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -5.97987  SlogP: 4.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119722  Sterimol/B1: 2.42656  Sterimol/B2: 3.21429  Sterimol/B3: 3.48449
  Sterimol/B4: 5.82292  Sterimol/L: 23.5282 
 
 Surface and Volume Properties
  Accessible surface: 676.341  Positive charged surface: 417.817  Negative charged surface: 258.524  Volume: 367
  Hydrophobic surface: 512.343  Hydrophilic surface: 163.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.