MMsINC Database Search


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MMsINC code: MMs01249973

Type: Neutral
Formula: C₁₈H₁₃NO₄S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C18H13NO4S/c20-16-15(10-12-5-2-1-3-6-12)24-18(23)19(16)11-13-7-4-8-14(9-13)17(21)22/h1-10H,11H2,(H,21,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.89 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.72197	SlogP: 3.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0673059	Sterimol/B1: 2.86191	Sterimol/B2: 4.71571	Sterimol/B3: 4.79281
Sterimol/B4: 5.37066	Sterimol/L: 16.0908

Surface and Volume Properties
Accessible surface: 560.048	Positive charged surface: 281.732	Negative charged surface: 278.316	Volume: 301.75
Hydrophobic surface: 357.429	Hydrophilic surface: 202.619

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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Ions/Tautomers related molecules

MMs01249974
ENAMINE-ZINC02330474