MMsINC Database Search


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MMsINC code: MMs02761863

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

s1c(-c2ccccc2)c(cc1C(=O)Nc1cccnc1)C

InChI:

InChI=1/C17H14N2OS/c1-12-10-15(17(20)19-14-8-5-9-18-11-14)21-16(12)13-6-3-2-4-7-13/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7212 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.45905	SlogP: 4.37082	Reactive groups: 0

Topological Properties
Globularity: 0.031917	Sterimol/B1: 2.29911	Sterimol/B2: 2.87693	Sterimol/B3: 3.14334
Sterimol/B4: 6.79067	Sterimol/L: 17.745

Surface and Volume Properties
Accessible surface: 535.144	Positive charged surface: 305.868	Negative charged surface: 229.276	Volume: 281.75
Hydrophobic surface: 476.649	Hydrophilic surface: 58.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.