MMsINC Database Search


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MMsINC code: MMs02191349

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

s1c2c(nc1C)cc(\N=C\c1ccc(OCC)cc1)cc2

InChI:

InChI=1/C17H16N2OS/c1-3-20-15-7-4-13(5-8-15)11-18-14-6-9-17-16(10-14)19-12(2)21-17/h4-11H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4673 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.36461	SlogP: 4.75402	Reactive groups: 0

Topological Properties
Globularity: 0.0171498	Sterimol/B1: 2.76201	Sterimol/B2: 2.81735	Sterimol/B3: 3.00151
Sterimol/B4: 5.37857	Sterimol/L: 19.6172

Surface and Volume Properties
Accessible surface: 570.635	Positive charged surface: 341.85	Negative charged surface: 228.786	Volume: 288.5
Hydrophobic surface: 501.94	Hydrophilic surface: 68.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.