MMsINC Database Search


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MMsINC code: MMs03448239

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

s1cccc1-c1nc(Nc2cc(OC)ccc2)c2cc(OC)c(OC)cc2n1

InChI:

InChI=1/C21H19N3O3S/c1-25-14-7-4-6-13(10-14)22-20-15-11-17(26-2)18(27-3)12-16(15)23-21(24-20)19-8-5-9-28-19/h4-12H,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.52535	SlogP: 5.1277	Reactive groups: 0

Topological Properties
Globularity: 0.0241006	Sterimol/B1: 2.02698	Sterimol/B2: 3.91443	Sterimol/B3: 5.01279
Sterimol/B4: 9.96996	Sterimol/L: 17.8754

Surface and Volume Properties
Accessible surface: 652.768	Positive charged surface: 444.26	Negative charged surface: 203.384	Volume: 363.75
Hydrophobic surface: 581.252	Hydrophilic surface: 71.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.