MMsINC Database Search


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MMsINC code: MMs02667546

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S\1CC(NC(=O)c2ccccc2)C(O)/C/1=C/c1ccccc1

InChI:

InChI=1/C18H17NO2S/c20-17-15(19-18(21)14-9-5-2-6-10-14)12-22-16(17)11-13-7-3-1-4-8-13/h1-11,15,17,20H,12H2,(H,19,21)/b16-11-/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.617 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.80846	SlogP: 2.9338	Reactive groups: 0

Topological Properties
Globularity: 0.0566905	Sterimol/B1: 3.12322	Sterimol/B2: 3.17479	Sterimol/B3: 4.48575
Sterimol/B4: 4.56712	Sterimol/L: 18.0729

Surface and Volume Properties
Accessible surface: 559.045	Positive charged surface: 307.752	Negative charged surface: 251.293	Volume: 300.25
Hydrophobic surface: 455.491	Hydrophilic surface: 103.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.