MMsINC Database Search


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MMsINC code: MMs02151006

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

s1cc(c2c1cccc2)C(=O)NCc1cc2CCOc2cc1

InChI:

InChI=1/C18H15NO2S/c20-18(15-11-22-17-4-2-1-3-14(15)17)19-10-12-5-6-16-13(9-12)7-8-21-16/h1-6,9,11H,7-8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.533 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.03359	SlogP: 4.03257	Reactive groups: 0

Topological Properties
Globularity: 0.0545972	Sterimol/B1: 2.95591	Sterimol/B2: 3.10178	Sterimol/B3: 4.87339
Sterimol/B4: 5.625	Sterimol/L: 17.8627

Surface and Volume Properties
Accessible surface: 553.005	Positive charged surface: 306.445	Negative charged surface: 241.025	Volume: 290.625
Hydrophobic surface: 497.561	Hydrophilic surface: 55.444

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.