MMsINC Database Search


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MMsINC code: MMs02708671

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H15NO2S/c1-13-5-4-8-16(11-13)18-21(19,20)17-10-9-14-6-2-3-7-15(14)12-17/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2991 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -5.39852	SlogP: 3.94902	Reactive groups: 0

Topological Properties
Globularity: 0.235664	Sterimol/B1: 2.35057	Sterimol/B2: 2.59948	Sterimol/B3: 6.00396
Sterimol/B4: 7.86416	Sterimol/L: 12.775

Surface and Volume Properties
Accessible surface: 513.516	Positive charged surface: 260.986	Negative charged surface: 242.045	Volume: 278.75
Hydrophobic surface: 434.044	Hydrophilic surface: 79.472

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.