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MMsINC code: MMs03123868

Type: Ionized
Formula: C₁₈H₁₄NO₅S-

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(ccc2C)C(=O)[O-])\C(=O)N(CC)C1=O

InChI:

InChI=1/C18H15NO5S/c1-3-19-16(20)15(25-18(19)23)9-12-6-7-14(24-12)13-8-11(17(21)22)5-4-10(13)2/h4-9H,3H2,1-2H3,(H,21,22)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8332 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -6.1624	SlogP: 2.67472	Reactive groups: 0

Topological Properties
Globularity: 0.0512264	Sterimol/B1: 2.27649	Sterimol/B2: 3.32573	Sterimol/B3: 5.0506
Sterimol/B4: 6.76663	Sterimol/L: 16.857

Surface and Volume Properties
Accessible surface: 575.067	Positive charged surface: 283.116	Negative charged surface: 291.951	Volume: 316.125
Hydrophobic surface: 362.632	Hydrophilic surface: 212.435

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:

MMs03123867
PUBCHEM-ZINC04472290