MMsINC Database Search


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MMsINC code: MMs00505176

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H17N3OS/c1-10-8-11(2)19-17(18-10)22-9-15(21)16-12(3)20-14-7-5-4-6-13(14)16/h4-8,20H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3227 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -5.2402	SlogP: 3.85816	Reactive groups: 0

Topological Properties
Globularity: 0.110274	Sterimol/B1: 2.1262	Sterimol/B2: 3.73425	Sterimol/B3: 6.48061
Sterimol/B4: 6.7234	Sterimol/L: 16.3925

Surface and Volume Properties
Accessible surface: 581.447	Positive charged surface: 330.11	Negative charged surface: 245.961	Volume: 302
Hydrophobic surface: 467.304	Hydrophilic surface: 114.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.