MMsINC Database Search


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MMsINC code: MMs00232553

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)NCc1ccccc1

InChI:

InChI=1/C20H17N3O2S/c1-25-14-8-7-13-9-15-17(21)18(26-20(15)23-16(13)10-14)19(24)22-11-12-5-3-2-4-6-12/h2-10H,11,21H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8638 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.07656	SlogP: 4.2367	Reactive groups: 0

Topological Properties
Globularity: 0.0225047	Sterimol/B1: 2.78025	Sterimol/B2: 3.61754	Sterimol/B3: 3.61802
Sterimol/B4: 6.73208	Sterimol/L: 20.0116

Surface and Volume Properties
Accessible surface: 625.217	Positive charged surface: 365.625	Negative charged surface: 247.65	Volume: 334.375
Hydrophobic surface: 497.161	Hydrophilic surface: 128.056

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.