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ASINEX-ZINC00796581

 MMsINC code: MMs00167972
Type: Neutral
Formula: C21H21N5O2S
SMILES:   S(C(CC)C(=O)Nc1ccccc1OC)c1nc2n(c3c(c2nn1)cccc3)C
InChI:   InChI=1/C21H21N5O2S/c1-4-17(20(27)22-14-10-6-8-12-16(14)28-3)29-21-23-19-18(24-25-21)13-9-5-7-11-15(13)26(19)2/h5-12,17H,4H2,1-3H3,(H,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -7.24338  SlogP: 4.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145141  Sterimol/B1: 2.17589  Sterimol/B2: 3.12324  Sterimol/B3: 6.6047
  Sterimol/B4: 10.3126  Sterimol/L: 14.6928 
 
 Surface and Volume Properties
  Accessible surface: 690.104  Positive charged surface: 442.366  Negative charged surface: 242.082  Volume: 377.625
  Hydrophobic surface: 568.34  Hydrophilic surface: 121.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.