MMsINC Database Search


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MMsINC code: MMs01814032

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

s1cccc1-c1nc2nc3c(nc2n1CCc1cc(OC)c(OC)cc1)cccc3

InChI:

InChI=1/C23H20N4O2S/c1-28-18-10-9-15(14-19(18)29-2)11-12-27-22(20-8-5-13-30-20)26-21-23(27)25-17-7-4-3-6-16(17)24-21/h3-10,13-14H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.769 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -7.71025	SlogP: 5.23427	Reactive groups: 0

Topological Properties
Globularity: 0.0181603	Sterimol/B1: 1.969	Sterimol/B2: 2.80972	Sterimol/B3: 3.09097
Sterimol/B4: 11.8251	Sterimol/L: 17.5678

Surface and Volume Properties
Accessible surface: 672.787	Positive charged surface: 435.906	Negative charged surface: 236.881	Volume: 386.875
Hydrophobic surface: 591.634	Hydrophilic surface: 81.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.