MMsINC Database Search


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MMsINC code: MMs01407947

Type: Neutral
Formula: C₁₈H₁₅NOS

SMILES:

S(CC(=O)Nc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H15NOS/c20-18(19-16-8-2-1-3-9-16)13-21-17-11-10-14-6-4-5-7-15(14)12-17/h1-12H,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8265 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -6.28059	SlogP: 4.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0088514	Sterimol/B1: 2.60224	Sterimol/B2: 2.61908	Sterimol/B3: 3.53423
Sterimol/B4: 4.51301	Sterimol/L: 18.9915

Surface and Volume Properties
Accessible surface: 538.843	Positive charged surface: 286.661	Negative charged surface: 243.457	Volume: 286.25
Hydrophobic surface: 461.499	Hydrophilic surface: 77.344

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.