MMsINC Database Search


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MMsINC code: MMs01431025

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1cccc1CNC(=O)COc1cc(ccc1C)C

InChI:

InChI=1/C15H17NO2S/c1-11-5-6-12(2)14(8-11)18-10-15(17)16-9-13-4-3-7-19-13/h3-8H,9-10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.17 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.81679	SlogP: 3.32654	Reactive groups: 0

Topological Properties
Globularity: 0.0277741	Sterimol/B1: 1.969	Sterimol/B2: 3.35255	Sterimol/B3: 3.85861
Sterimol/B4: 7.73898	Sterimol/L: 16.4325

Surface and Volume Properties
Accessible surface: 546.739	Positive charged surface: 313.651	Negative charged surface: 233.088	Volume: 271.5
Hydrophobic surface: 488.881	Hydrophilic surface: 57.858

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.