MMsINC Database Search


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MMsINC code: MMs01698526

Type: Neutral
Formula: C₁₉H₁₇NOS

SMILES:

s1ccc(-c2ccc(cc2)C)c1C(=O)NCc1ccccc1

InChI:

InChI=1/C19H17NOS/c1-14-7-9-16(10-8-14)17-11-12-22-18(17)19(21)20-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6262 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -6.00588	SlogP: 4.91992	Reactive groups: 0

Topological Properties
Globularity: 0.0616694	Sterimol/B1: 2.4282	Sterimol/B2: 3.60809	Sterimol/B3: 3.61683
Sterimol/B4: 8.9973	Sterimol/L: 16.9944

Surface and Volume Properties
Accessible surface: 575.702	Positive charged surface: 306.444	Negative charged surface: 269.258	Volume: 303.875
Hydrophobic surface: 543.87	Hydrophilic surface: 31.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.