MMsINC Database Search


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MMsINC code: MMs00321648

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(O)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C17H13NO5S/c19-11-7-5-10(6-8-11)18-15(20)9-14(16(18)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14,19H,9H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.167 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -4.32224	SlogP: 2.5146	Reactive groups: 0

Topological Properties
Globularity: 0.135313	Sterimol/B1: 2.35599	Sterimol/B2: 2.93574	Sterimol/B3: 5.48209
Sterimol/B4: 7.21695	Sterimol/L: 15.1585

Surface and Volume Properties
Accessible surface: 548.59	Positive charged surface: 300.065	Negative charged surface: 248.525	Volume: 293.875
Hydrophobic surface: 332.442	Hydrophilic surface: 216.148

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00321649
ASINEX-ZINC04248154