MMsINC Database Search


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MMsINC code: MMs02874305

Type: Tautomer
Formula: C₁₈H₁₃NO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C18H13NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.763 kcal/mol

Physical Properties
Molecular Weight: 355.37 g/mol	logS: -5.59705	SlogP: 3.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0339749	Sterimol/B1: 2.10773	Sterimol/B2: 2.48342	Sterimol/B3: 4.07755
Sterimol/B4: 9.39688	Sterimol/L: 16.0307

Surface and Volume Properties
Accessible surface: 579.562	Positive charged surface: 289.336	Negative charged surface: 290.226	Volume: 311.375
Hydrophobic surface: 325.882	Hydrophilic surface: 253.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs02874304
PUBCHEM-ZINC02128228