MMsINC Database Search


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MMsINC code: MMs02572417

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(CC(=O)C)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C13H17NO3S/c1-3-17-12-6-4-11(5-7-12)14-13(16)9-18-8-10(2)15/h4-7H,3,8-9H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4759 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.29515	SlogP: 2.346	Reactive groups: 1

Topological Properties
Globularity: 0.0139657	Sterimol/B1: 2.45918	Sterimol/B2: 3.03838	Sterimol/B3: 3.1369
Sterimol/B4: 4.56499	Sterimol/L: 19.5517

Surface and Volume Properties
Accessible surface: 535.153	Positive charged surface: 344.008	Negative charged surface: 191.145	Volume: 257.75
Hydrophobic surface: 392.19	Hydrophilic surface: 142.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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.