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ASINEX-ZINC01357099

 MMsINC code: MMs00244717
Type: Neutral
Formula: C21H25N5O4S
SMILES:   S(=O)(=O)(N(Cc1cc(OC)c(OC)cc1)C1CCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H25N5O4S/c1-29-20-12-7-16(13-21(20)30-2)14-26(18-5-3-4-6-18)31(27,28)19-10-8-17(9-11-19)25-15-22-23-24-25/h7-13,15,18H,3-6,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.528 g/mol  logS: -3.79147  SlogP: 3.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714845  Sterimol/B1: 3.2809  Sterimol/B2: 4.62173  Sterimol/B3: 5.98352
  Sterimol/B4: 6.30116  Sterimol/L: 19.9433 
 
 Surface and Volume Properties
  Accessible surface: 664.041  Positive charged surface: 410.334  Negative charged surface: 219.517  Volume: 398.125
  Hydrophobic surface: 556.199  Hydrophilic surface: 107.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.