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MMsINC code: MMs03834573

Type: Ionized
Formula: C₁₆H₁₃N₂O₄S₃-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C16H13N2O4S3/c1-2-18-15(19)14(24-16(18)23)9-11-5-8-13(22-11)10-3-6-12(7-4-10)25(17,20)21/h3-9H,2H2,1H3,(H-,17,20,21)/q-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6378 kcal/mol

Physical Properties
Molecular Weight: 393.488 g/mol	logS: -6.96291	SlogP: 3.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0199883	Sterimol/B1: 2.49683	Sterimol/B2: 3.88004	Sterimol/B3: 4.47
Sterimol/B4: 6.95608	Sterimol/L: 18.2886

Surface and Volume Properties
Accessible surface: 611.982	Positive charged surface: 259.37	Negative charged surface: 352.611	Volume: 326.875
Hydrophobic surface: 353.395	Hydrophilic surface: 258.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03834572
PUBCHEM-ZINC06654820