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ASINEX-ZINC00934072

 MMsINC code: MMs00226179
Type: Neutral
Formula: C21H25N5O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C1CCCCC1)c1cc(OC)c(-n2nnnc2)cc1
InChI:   InChI=1/C21H25N5O3S/c1-29-21-14-19(12-13-20(21)25-16-22-23-24-25)30(27,28)26(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2,4-5,8-9,12-14,16,18H,3,6-7,10-11,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.529 g/mol  logS: -4.25631  SlogP: 3.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100909  Sterimol/B1: 2.69509  Sterimol/B2: 3.59753  Sterimol/B3: 5.23313
  Sterimol/B4: 7.85064  Sterimol/L: 17.3047 
 
 Surface and Volume Properties
  Accessible surface: 645.185  Positive charged surface: 381.484  Negative charged surface: 230.31  Volume: 390.25
  Hydrophobic surface: 550.422  Hydrophilic surface: 94.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.