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MMsINC code: MMs01850371

Type: Ionized
Formula: C₁₉H₁₂NO₅S-

SMILES:

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

InChI:

InChI=1/C19H13NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-5-7-15(25-13)14-6-4-12(18(22)23)9-11(14)2/h1,4-7,9-10H,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)=24.1424 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -6.75384	SlogP: 2.28803	Reactive groups: 0

Topological Properties
Globularity: 0.0681946	Sterimol/B1: 2.13779	Sterimol/B2: 3.69062	Sterimol/B3: 6.22789
Sterimol/B4: 6.6802	Sterimol/L: 18.0637

Surface and Volume Properties
Accessible surface: 598.572	Positive charged surface: 255.214	Negative charged surface: 343.357	Volume: 325.75
Hydrophobic surface: 381.052	Hydrophilic surface: 217.52

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:

MMs01850370
IBS-ZINC02396202