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MMsINC code: MMs03610682

Type: Ionized
Formula: C₁₉H₁₄NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(=O)[O-])\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C19H15NO4S2/c1-3-8-20-17(21)16(26-19(20)25)10-13-5-7-15(24-13)14-6-4-12(18(22)23)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,22,23)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0781 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -7.5847	SlogP: 3.00572	Reactive groups: 0

Topological Properties
Globularity: 0.135331	Sterimol/B1: 2.25042	Sterimol/B2: 5.34951	Sterimol/B3: 5.71794
Sterimol/B4: 6.67611	Sterimol/L: 15.7167

Surface and Volume Properties
Accessible surface: 602.335	Positive charged surface: 258.038	Negative charged surface: 344.297	Volume: 344.25
Hydrophobic surface: 330.999	Hydrophilic surface: 271.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03610681
PUBCHEM-ZINC06203102