MMsINC Database Search


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MMsINC code: MMs01006935

Type: Neutral
Formula: C₁₉H₁₅NO₂S

SMILES:

s1c-2c(cc1C(=O)NCc1ccccc1)COc1c-2cccc1

InChI:

InChI=1/C19H15NO2S/c21-19(20-11-13-6-2-1-3-7-13)17-10-14-12-22-16-9-5-4-8-15(16)18(14)23-17/h1-10H,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6278 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -5.67354	SlogP: 4.7703	Reactive groups: 0

Topological Properties
Globularity: 0.0377312	Sterimol/B1: 3.45054	Sterimol/B2: 3.61201	Sterimol/B3: 3.69088
Sterimol/B4: 6.69505	Sterimol/L: 16.7911

Surface and Volume Properties
Accessible surface: 579.321	Positive charged surface: 314.441	Negative charged surface: 264.88	Volume: 302.75
Hydrophobic surface: 504.302	Hydrophilic surface: 75.019

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.