MMsINC Database Search


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MMsINC code: MMs00610627

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C20H17N3OS/c1-13-4-9-17-18(11-13)23-20(22-17)14-5-7-15(8-6-14)21-19(24)12-16-3-2-10-25-16/h2-11H,12H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7431 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.80229	SlogP: 4.78099	Reactive groups: 0

Topological Properties
Globularity: 0.0207224	Sterimol/B1: 3.10132	Sterimol/B2: 3.9251	Sterimol/B3: 4.54547
Sterimol/B4: 4.76179	Sterimol/L: 20.0999

Surface and Volume Properties
Accessible surface: 628.174	Positive charged surface: 345.01	Negative charged surface: 283.164	Volume: 332.5
Hydrophobic surface: 554.949	Hydrophilic surface: 73.225

Pharmacophoric Properties
Hydrogen bond donors: 3	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.