MMsINC Database Search


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MMsINC code: MMs02593425

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C20H17N3OS/c1-2-13-7-9-15(10-8-13)22-20-23-19(24)18(25-20)11-14-12-21-17-6-4-3-5-16(14)17/h3-12,21H,2H2,1H3,(H,22,23,24)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0769 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.28833	SlogP: 4.81267	Reactive groups: 0

Topological Properties
Globularity: 0.0261323	Sterimol/B1: 2.76136	Sterimol/B2: 2.92842	Sterimol/B3: 3.53862
Sterimol/B4: 6.496	Sterimol/L: 19.4619

Surface and Volume Properties
Accessible surface: 615.355	Positive charged surface: 335.692	Negative charged surface: 273.997	Volume: 330.875
Hydrophobic surface: 438.36	Hydrophilic surface: 176.995

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