MMsINC Database Search


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MMsINC code: MMs02375699

Type: Ionized
Formula: C₁₃H₁₆NO₃S-

SMILES:

S(Cc1ccccc1)C(C(NC(=O)C)C(=O)[O-])C

InChI:

InChI=1/C13H17NO3S/c1-9(12(13(16)17)14-10(2)15)18-8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5786 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.11375	SlogP: 0.8293	Reactive groups: 0

Topological Properties
Globularity: 0.0480617	Sterimol/B1: 2.43113	Sterimol/B2: 3.08778	Sterimol/B3: 4.00291
Sterimol/B4: 6.17621	Sterimol/L: 15.9521

Surface and Volume Properties
Accessible surface: 491.627	Positive charged surface: 267.078	Negative charged surface: 224.55	Volume: 256.125
Hydrophobic surface: 342.932	Hydrophilic surface: 148.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02375698
NCID-ZINC01868659