MMsINC Database Search


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MMsINC code: MMs03263605

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

SC(C(NC(=O)Cc1ccccc1)C(O)=O)(C)C

InChI:

InChI=1/C13H17NO3S/c1-13(2,18)11(12(16)17)14-10(15)8-9-6-4-3-5-7-9/h3-7,11,18H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8071 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.2312	SlogP: 1.50687	Reactive groups: 1

Topological Properties
Globularity: 0.0843783	Sterimol/B1: 2.45962	Sterimol/B2: 3.77909	Sterimol/B3: 4.76789
Sterimol/B4: 4.8454	Sterimol/L: 14.4517

Surface and Volume Properties
Accessible surface: 494.474	Positive charged surface: 281.761	Negative charged surface: 212.713	Volume: 252.75
Hydrophobic surface: 321.167	Hydrophilic surface: 173.307

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

MMs03263606
PUBCHEM-ZINC05420098