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MMsINC code: MMs00514369

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S₂-

SMILES:

s1cc2c(CCCC2)c1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H18N2O3S2/c17-23(20,21)13-7-5-11(6-8-13)9-18-16(19)15-14-4-2-1-3-12(14)10-22-15/h5-8,10H,1-4,9H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5779 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -4.60592	SlogP: 2.79484	Reactive groups: 0

Topological Properties
Globularity: 0.0433862	Sterimol/B1: 2.51273	Sterimol/B2: 3.21333	Sterimol/B3: 4.87272
Sterimol/B4: 5.61275	Sterimol/L: 18.6746

Surface and Volume Properties
Accessible surface: 584.303	Positive charged surface: 313.748	Negative charged surface: 270.555	Volume: 305.875
Hydrophobic surface: 437.233	Hydrophilic surface: 147.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00514368
CHEMBLOCK-ZINC01076219