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MMsINC code: MMs01401203

Type: Neutral
Formula: C₁₃H₁₆NO₃S-

SMILES:

S(CCC(NC(=O)c1ccccc1C)C(=O)[O-])C

InChI:

InChI=1/C13H17NO3S/c1-9-5-3-4-6-10(9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6437 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.45487	SlogP: 0.59642	Reactive groups: 0

Topological Properties
Globularity: 0.0560305	Sterimol/B1: 2.39313	Sterimol/B2: 3.14822	Sterimol/B3: 3.35076
Sterimol/B4: 8.39424	Sterimol/L: 13.3376

Surface and Volume Properties
Accessible surface: 486.516	Positive charged surface: 252.51	Negative charged surface: 234.007	Volume: 254.5
Hydrophobic surface: 334.358	Hydrophilic surface: 152.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01401204
ENAMINE-ZINC03370010