MMsINC Database Search


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MMsINC code: MMs03354032

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(=O)(NC1CC1)c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C14H15NO2S/c1-17-13-9-6-10-4-2-3-5-12(10)14(13)18(16)15-11-7-8-11/h2-6,9,11,15H,7-8H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4484 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.85298	SlogP: 2.623	Reactive groups: 0

Topological Properties
Globularity: 0.0453882	Sterimol/B1: 2.03275	Sterimol/B2: 3.45399	Sterimol/B3: 3.66299
Sterimol/B4: 7.58962	Sterimol/L: 13.9399

Surface and Volume Properties
Accessible surface: 466.395	Positive charged surface: 289.071	Negative charged surface: 167.74	Volume: 248.625
Hydrophobic surface: 376.592	Hydrophilic surface: 89.803

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.