MMsINC Database Search


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MMsINC code: MMs00444144

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C15H18N2O4S2/c1-17(2)23(19,20)13-8-14(22-10-13)15(18)16-9-11-4-6-12(21-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5477 kcal/mol

Physical Properties
Molecular Weight: 354.451 g/mol	logS: -3.06952	SlogP: 2.2034	Reactive groups: 0

Topological Properties
Globularity: 0.0516011	Sterimol/B1: 2.82454	Sterimol/B2: 3.18228	Sterimol/B3: 4.84356
Sterimol/B4: 5.48003	Sterimol/L: 18.8198

Surface and Volume Properties
Accessible surface: 600.087	Positive charged surface: 377.745	Negative charged surface: 222.343	Volume: 312.875
Hydrophobic surface: 481.244	Hydrophilic surface: 118.843

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.