MMsINC Database Search


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MMsINC code: MMs00232396

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H17N3O2S/c1-11-5-3-4-6-15(11)22-19(24)18-17(21)14-9-12-7-8-13(25-2)10-16(12)23-20(14)26-18/h3-10H,21H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.204 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.29299	SlogP: 4.60102	Reactive groups: 0

Topological Properties
Globularity: 0.0080106	Sterimol/B1: 2.11419	Sterimol/B2: 2.16897	Sterimol/B3: 3.24857
Sterimol/B4: 6.97166	Sterimol/L: 20.6445

Surface and Volume Properties
Accessible surface: 604.587	Positive charged surface: 352.611	Negative charged surface: 240.972	Volume: 334.25
Hydrophobic surface: 494.936	Hydrophilic surface: 109.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.