MMsINC Database Search


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MMsINC code: MMs00983292

Type: Neutral
Formula: C₁₆H₁₅NO₂S

SMILES:

s1c-2c(cc1C(=O)N1CCCC1)COc1c-2cccc1

InChI:

InChI=1/C16H15NO2S/c18-16(17-7-3-4-8-17)14-9-11-10-19-13-6-2-1-5-12(13)15(11)20-14/h1-2,5-6,9H,3-4,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0707 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -4.35203	SlogP: 3.8099	Reactive groups: 0

Topological Properties
Globularity: 0.0199594	Sterimol/B1: 2.55	Sterimol/B2: 2.81287	Sterimol/B3: 2.91113
Sterimol/B4: 7.25239	Sterimol/L: 15.426

Surface and Volume Properties
Accessible surface: 498.955	Positive charged surface: 319.174	Negative charged surface: 179.782	Volume: 265.75
Hydrophobic surface: 434.431	Hydrophilic surface: 64.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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.