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IBS-ZINC05025188

MMsINC code: MMs01913321

Type: Neutral
Formula: C20H21N5O3S
SMILES:   S(CC(=O)Nc1cc(OC)cc(OC)c1)c1nnc(n1CC=C)-c1cccnc1
InChI:   InChI=1/C20H21N5O3S/c1-4-8-25-19(14-6-5-7-21-12-14)23-24-20(25)29-13-18(26)22-15-9-16(27-2)11-17(10-15)28-3/h4-7,9-12H,1,8,13H2,2-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -5.52147  SlogP: 3.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287402  Sterimol/B1: 2.07384  Sterimol/B2: 2.51788  Sterimol/B3: 5.71912
  Sterimol/B4: 6.55094  Sterimol/L: 22.0962 
 
 Surface and Volume Properties
  Accessible surface: 694.418  Positive charged surface: 474.581  Negative charged surface: 219.838  Volume: 380.5
  Hydrophobic surface: 497.743  Hydrophilic surface: 196.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.