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MMsINC code: MMs01438463

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S₂-

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1cc(ccc1C)C

InChI:

InChI=1/C16H19N2O4S2/c1-12-3-4-13(2)16(11-12)24(21,22)18-10-9-14-5-7-15(8-6-14)23(17,19)20/h3-8,11,18H,9-10H2,1-2H3,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0641 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -3.93762	SlogP: 1.79601	Reactive groups: 0

Topological Properties
Globularity: 0.12888	Sterimol/B1: 2.16536	Sterimol/B2: 4.09095	Sterimol/B3: 4.58627
Sterimol/B4: 7.98164	Sterimol/L: 15.8045

Surface and Volume Properties
Accessible surface: 603.059	Positive charged surface: 291.456	Negative charged surface: 311.603	Volume: 327.25
Hydrophobic surface: 421.042	Hydrophilic surface: 182.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01438462
ENAMINE-ZINC03432420