MMsINC Database Search


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MMsINC code: MMs00846921

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

S(c1ccc(cc1NC(=O)C)C(O)=O)c1ccccc1

InChI:

InChI=1/C15H13NO3S/c1-10(17)16-13-9-11(15(18)19)7-8-14(13)20-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9211 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -4.40899	SlogP: 3.4944	Reactive groups: 0

Topological Properties
Globularity: 0.0777877	Sterimol/B1: 2.22764	Sterimol/B2: 3.5397	Sterimol/B3: 3.74815
Sterimol/B4: 9.69731	Sterimol/L: 14.1205

Surface and Volume Properties
Accessible surface: 512.504	Positive charged surface: 279.958	Negative charged surface: 232.546	Volume: 262.875
Hydrophobic surface: 344.367	Hydrophilic surface: 168.137

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00846922
CHEMDIV-ZINC00257885