MMsINC Database Search


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MMsINC code: MMs00261323

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CCOc1ccccc1C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-12-6-2-5-9-15(12)21-10-11-22-17-18-14-8-4-3-7-13(14)16(20)19-17/h2-9H,10-11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5476 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.24448	SlogP: 3.53812	Reactive groups: 0

Topological Properties
Globularity: 0.00603994	Sterimol/B1: 2.37783	Sterimol/B2: 2.41125	Sterimol/B3: 2.51225
Sterimol/B4: 7.12111	Sterimol/L: 17.8422

Surface and Volume Properties
Accessible surface: 572.127	Positive charged surface: 332.77	Negative charged surface: 239.357	Volume: 292.875
Hydrophobic surface: 453.137	Hydrophilic surface: 118.99

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.