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ENAMINE-ZINC03534081

 MMsINC code: MMs01495294
Type: Neutral
Formula: C22H21N4O3S2+
SMILES:   s1cccc1-c1c2c(sc1)nc(nc2Nc1cc2OCOc2cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C22H20N4O3S2/c1-2-18(30-9-1)15-12-31-22-20(15)21(23-14-3-4-16-17(10-14)29-13-28-16)24-19(25-22)11-26-5-7-27-8-6-26/h1-4,9-10,12H,5-8,11,13H2,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.567 g/mol  logS: -6.45864  SlogP: 3.5736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968935  Sterimol/B1: 3.64933  Sterimol/B2: 4.41458  Sterimol/B3: 6.47753
  Sterimol/B4: 8.73344  Sterimol/L: 15.653 
 
 Surface and Volume Properties
  Accessible surface: 675.439  Positive charged surface: 422.843  Negative charged surface: 247.593  Volume: 403.5
  Hydrophobic surface: 552.436  Hydrophilic surface: 123.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs01495295
ENAMINE-ZINC03534081