MMsINC Database Search


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MMsINC code: MMs01695059

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cc(cc1)CCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N3OS/c24-19(10-5-14-11-12-25-13-14)21-16-8-6-15(7-9-16)20-22-17-3-1-2-4-18(17)23-20/h1-4,6-9,11-13H,5,10H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0994 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.05737	SlogP: 4.86267	Reactive groups: 0

Topological Properties
Globularity: 0.0151806	Sterimol/B1: 3.06529	Sterimol/B2: 3.40032	Sterimol/B3: 4.34403
Sterimol/B4: 4.49463	Sterimol/L: 21.7766

Surface and Volume Properties
Accessible surface: 627.056	Positive charged surface: 337.442	Negative charged surface: 289.614	Volume: 332.5
Hydrophobic surface: 549.941	Hydrophilic surface: 77.115

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.