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MMsINC code: MMs03685709

Type: Ionized
Formula: C₁₆H₁₇N₂O₄S₂-

SMILES:

S1CC(=O)N(Cc2ccc(S(=O)([O-])=[NH])cc2)C1c1oc(cc1)CC

InChI:

InChI=1/C16H17N2O4S2/c1-2-12-5-8-14(22-12)16-18(15(19)10-23-16)9-11-3-6-13(7-4-11)24(17,20)21/h3-8,16H,2,9-10H2,1H3,(H-,17,20,21)/q-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1938 kcal/mol

Physical Properties
Molecular Weight: 365.454 g/mol	logS: -4.7321	SlogP: 2.94967	Reactive groups: 0

Topological Properties
Globularity: 0.299059	Sterimol/B1: 2.14705	Sterimol/B2: 3.53478	Sterimol/B3: 5.44118
Sterimol/B4: 8.82707	Sterimol/L: 13.7834

Surface and Volume Properties
Accessible surface: 534.427	Positive charged surface: 295.528	Negative charged surface: 238.899	Volume: 319
Hydrophobic surface: 331.055	Hydrophilic surface: 203.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03685708
PUBCHEM-ZINC06359280