MMsINC Database Search


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MMsINC code: MMs03801763

Type: Neutral
Formula: C₁₃H₁₃NO₃S₂

SMILES:

S1SC(=CC=C1CNC(=O)c1ccccc1O)CO

InChI:

InChI=1/C13H13NO3S2/c15-8-10-6-5-9(18-19-10)7-14-13(17)11-3-1-2-4-12(11)16/h1-6,15-16H,7-8H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6401 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -4.35378	SlogP: 2.2771	Reactive groups: 1

Topological Properties
Globularity: 0.0276328	Sterimol/B1: 2.53817	Sterimol/B2: 2.7356	Sterimol/B3: 4.12716
Sterimol/B4: 6.22904	Sterimol/L: 16.5844

Surface and Volume Properties
Accessible surface: 515.801	Positive charged surface: 271.844	Negative charged surface: 243.958	Volume: 258
Hydrophobic surface: 372.429	Hydrophilic surface: 143.372

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules: no related molecules available.