MMsINC Database Search


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MMsINC code: MMs01286853

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

s1cccc1C(=O)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C15H15NO2S/c17-13(14-7-4-10-19-14)8-9-15(18)16-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9098 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.20077	SlogP: 3.2938	Reactive groups: 0

Topological Properties
Globularity: 0.0396011	Sterimol/B1: 2.88658	Sterimol/B2: 3.61704	Sterimol/B3: 3.62047
Sterimol/B4: 4.36052	Sterimol/L: 18.2207

Surface and Volume Properties
Accessible surface: 528.451	Positive charged surface: 285.855	Negative charged surface: 242.596	Volume: 265.125
Hydrophobic surface: 445.651	Hydrophilic surface: 82.8

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.