MMsINC Database Search


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MMsINC code: MMs01754139

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

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

InChI:

InChI=1/C15H15N3OS/c1-15(2,18-13(19)12-8-5-9-20-12)14-16-10-6-3-4-7-11(10)17-14/h3-9H,1-2H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.72 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.01152	SlogP: 3.601	Reactive groups: 0

Topological Properties
Globularity: 0.0403227	Sterimol/B1: 2.24108	Sterimol/B2: 2.37464	Sterimol/B3: 4.87459
Sterimol/B4: 7.03008	Sterimol/L: 16.283

Surface and Volume Properties
Accessible surface: 517.852	Positive charged surface: 265.953	Negative charged surface: 251.899	Volume: 270.5
Hydrophobic surface: 427.529	Hydrophilic surface: 90.323

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.