MMsINC Database Search


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MMsINC code: MMs01226736

Type: Tautomer
Formula: C₁₃H₁₁NO₃S

SMILES:

s1cccc1C(=O)N(C)c1ccccc1C(O)=O

InChI:

InChI=1/C13H11NO3S/c1-14(12(15)11-7-4-8-18-11)10-6-3-2-5-9(10)13(16)17/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.311 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.02495	SlogP: 2.7229	Reactive groups: 0

Topological Properties
Globularity: 0.454454	Sterimol/B1: 2.24639	Sterimol/B2: 3.0799	Sterimol/B3: 6.10491
Sterimol/B4: 7.39474	Sterimol/L: 10.3848

Surface and Volume Properties
Accessible surface: 435.16	Positive charged surface: 258.822	Negative charged surface: 176.338	Volume: 230.375
Hydrophobic surface: 329.597	Hydrophilic surface: 105.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01226735
ENAMINE-ZINC00199750