MMsINC Database Search


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MMsINC code: MMs00629440

Type: Neutral
Formula: C₁₉H₁₇NOS₂

SMILES:

s1cccc1CNC(=O)C(Sc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17NOS2/c21-19(20-14-17-12-7-13-22-17)18(15-8-3-1-4-9-15)23-16-10-5-2-6-11-16/h1-13,18H,14H2,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8122 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -5.92132	SlogP: 5.2598	Reactive groups: 0

Topological Properties
Globularity: 0.133033	Sterimol/B1: 2.51394	Sterimol/B2: 4.09502	Sterimol/B3: 4.20898
Sterimol/B4: 7.58715	Sterimol/L: 16.3367

Surface and Volume Properties
Accessible surface: 593.952	Positive charged surface: 294.003	Negative charged surface: 299.95	Volume: 322.75
Hydrophobic surface: 527.293	Hydrophilic surface: 66.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.