MMsINC Database Search


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MMsINC code: MMs02352523

Type: Neutral
Formula: C₁₇H₁₆O₃S

SMILES:

S(=O)(=O)(CC#CCOc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16O3S/c1-15-9-11-17(12-10-15)21(18,19)14-6-5-13-20-16-7-3-2-4-8-16/h2-4,7-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4589 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -4.77245	SlogP: 2.85113	Reactive groups: 0

Topological Properties
Globularity: 0.0291286	Sterimol/B1: 3.30938	Sterimol/B2: 3.6169	Sterimol/B3: 3.61848
Sterimol/B4: 4.40418	Sterimol/L: 20.3086

Surface and Volume Properties
Accessible surface: 583.261	Positive charged surface: 303.045	Negative charged surface: 280.216	Volume: 289.5
Hydrophobic surface: 471.238	Hydrophilic surface: 112.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.