MMsINC Database Search


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MMsINC code: MMs00445112

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)Nc2ccc(cc2)C(OCC)=O)cc1C(=O)NCC

InChI:

InChI=1/C16H18N2O5S2/c1-3-17-15(19)14-9-13(10-24-14)25(21,22)18-12-7-5-11(6-8-12)16(20)23-4-2/h5-10,18H,3-4H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.537 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -4.03567	SlogP: 2.4753	Reactive groups: 0

Topological Properties
Globularity: 0.0740212	Sterimol/B1: 2.54857	Sterimol/B2: 3.71858	Sterimol/B3: 4.1622
Sterimol/B4: 10.3129	Sterimol/L: 16.5187

Surface and Volume Properties
Accessible surface: 630.802	Positive charged surface: 360.658	Negative charged surface: 270.144	Volume: 331.375
Hydrophobic surface: 416.843	Hydrophilic surface: 213.959

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.