MMsINC Database Search


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MMsINC code: MMs01882545

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N3OS/c24-20(18-11-6-12-25-18)23-17(13-14-7-2-1-3-8-14)19-21-15-9-4-5-10-16(15)22-19/h1-12,17H,13H2,(H,21,22)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1477 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -5.18647	SlogP: 4.43367	Reactive groups: 0

Topological Properties
Globularity: 0.0418727	Sterimol/B1: 3.00671	Sterimol/B2: 3.13952	Sterimol/B3: 3.20804
Sterimol/B4: 9.41664	Sterimol/L: 15.52

Surface and Volume Properties
Accessible surface: 582.708	Positive charged surface: 312.032	Negative charged surface: 270.675	Volume: 329.375
Hydrophobic surface: 531.36	Hydrophilic surface: 51.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.