MMsINC Database Search


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MMsINC code: MMs00844386

Type: Neutral
Formula: C₁₅H₁₇NO₄S₂

SMILES:

s1cccc1CNC(=O)CCS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H17NO4S2/c1-20-12-4-6-14(7-5-12)22(18,19)10-8-15(17)16-11-13-3-2-9-21-13/h2-7,9H,8,10-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2046 kcal/mol

Physical Properties
Molecular Weight: 339.436 g/mol	logS: -3.20501	SlogP: 2.5033	Reactive groups: 0

Topological Properties
Globularity: 0.0392035	Sterimol/B1: 2.74334	Sterimol/B2: 2.83378	Sterimol/B3: 4.97316
Sterimol/B4: 5.43314	Sterimol/L: 20.3375

Surface and Volume Properties
Accessible surface: 595.136	Positive charged surface: 334.256	Negative charged surface: 260.879	Volume: 299
Hydrophobic surface: 474.396	Hydrophilic surface: 120.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.