MMsINC Database Search


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MMsINC code: MMs00626950

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1cccc1C(=O)Nc1cc(C)c(OC)c(c1)C

InChI:

InChI=1/C14H15NO2S/c1-9-7-11(8-10(2)13(9)17-3)15-14(16)12-5-4-6-18-12/h4-8H,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3102 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.53286	SlogP: 3.62584	Reactive groups: 0

Topological Properties
Globularity: 0.0270005	Sterimol/B1: 2.13014	Sterimol/B2: 2.29071	Sterimol/B3: 3.53912
Sterimol/B4: 7.04474	Sterimol/L: 15.7505

Surface and Volume Properties
Accessible surface: 490.16	Positive charged surface: 282.749	Negative charged surface: 207.412	Volume: 250.125
Hydrophobic surface: 442.577	Hydrophilic surface: 47.583

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.