MMsINC Database Search


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MMsINC code: MMs02778384

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1ccc(NS(=O)(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2603 kcal/mol

Physical Properties
Molecular Weight: 354.451 g/mol	logS: -3.51909	SlogP: 2.47574	Reactive groups: 0

Topological Properties
Globularity: 0.164158	Sterimol/B1: 2.01813	Sterimol/B2: 4.38756	Sterimol/B3: 4.42817
Sterimol/B4: 7.58948	Sterimol/L: 13.5851

Surface and Volume Properties
Accessible surface: 556.376	Positive charged surface: 288.085	Negative charged surface: 268.292	Volume: 305.125
Hydrophobic surface: 388.858	Hydrophilic surface: 167.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.