MMsINC Database Search


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MMsINC code: MMs00847391

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC1CC1)Cc1ccccc1

InChI:

InChI=1/C19H18N2O2S/c22-18-12-24-17-9-6-14(19(23)20-15-7-8-15)10-16(17)21(18)11-13-4-2-1-3-5-13/h1-6,9-10,15H,7-8,11-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1389 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.11763	SlogP: 3.4841	Reactive groups: 0

Topological Properties
Globularity: 0.0894365	Sterimol/B1: 2.27009	Sterimol/B2: 2.8186	Sterimol/B3: 4.83887
Sterimol/B4: 8.7591	Sterimol/L: 15.5346

Surface and Volume Properties
Accessible surface: 581.222	Positive charged surface: 326.238	Negative charged surface: 254.985	Volume: 320.625
Hydrophobic surface: 420.31	Hydrophilic surface: 160.912

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.