MMsINC Database Search


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MMsINC code: MMs02814307

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

SCC(Cc1ccccc1)C(=O)NCCC(O)=O

InChI:

InChI=1/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4249 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -2.21518	SlogP: 1.36597	Reactive groups: 1

Topological Properties
Globularity: 0.138749	Sterimol/B1: 2.48799	Sterimol/B2: 3.27177	Sterimol/B3: 3.70288
Sterimol/B4: 9.04788	Sterimol/L: 13.734

Surface and Volume Properties
Accessible surface: 498.143	Positive charged surface: 303.641	Negative charged surface: 194.502	Volume: 253.875
Hydrophobic surface: 320.677	Hydrophilic surface: 177.466

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

MMs02814308
PUBCHEM-ZINC01552633