MMsINC Database Search


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MMsINC code: MMs02364077

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(CCC(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2697 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.23303	SlogP: 2.6903	Reactive groups: 1

Topological Properties
Globularity: 0.0117657	Sterimol/B1: 2.54984	Sterimol/B2: 2.66876	Sterimol/B3: 3.02283
Sterimol/B4: 4.87733	Sterimol/L: 19.1503

Surface and Volume Properties
Accessible surface: 529.833	Positive charged surface: 333.323	Negative charged surface: 196.51	Volume: 256.375
Hydrophobic surface: 383.174	Hydrophilic surface: 146.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.