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MMsINC code: MMs01894228

Type: Ionized
Formula: C₁₅H₁₄NO₄S₂-

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(C(CCC)C(=O)[O-])C1=S

InChI:

InChI=1/C15H15NO4S2/c1-2-3-11(14(19)20)16-13(18)12(22-15(16)21)8-9-4-6-10(17)7-5-9/h4-8,11,17H,2-3H2,1H3,(H,19,20)/p-1/b12-8+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6349 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -5.17649	SlogP: 1.512	Reactive groups: 0

Topological Properties
Globularity: 0.111181	Sterimol/B1: 2.313	Sterimol/B2: 3.58712	Sterimol/B3: 4.61164
Sterimol/B4: 7.62783	Sterimol/L: 13.7617

Surface and Volume Properties
Accessible surface: 546.923	Positive charged surface: 262.389	Negative charged surface: 284.534	Volume: 292.875
Hydrophobic surface: 284.734	Hydrophilic surface: 262.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs01894227
IBS-ZINC04795549