MMsINC Database Search


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MMsINC code: MMs02612135

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(NC(=O)C1CC1)C

InChI:

InChI=1/C13H17NO3S/c1-9(14-13(15)11-3-4-11)10-5-7-12(8-6-10)18(2,16)17/h5-9,11H,3-4H2,1-2H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8058 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -2.30777	SlogP: 1.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0858064	Sterimol/B1: 2.27221	Sterimol/B2: 3.02431	Sterimol/B3: 4.02926
Sterimol/B4: 7.19576	Sterimol/L: 15.0678

Surface and Volume Properties
Accessible surface: 507.282	Positive charged surface: 279.453	Negative charged surface: 227.829	Volume: 252.875
Hydrophobic surface: 346.749	Hydrophilic surface: 160.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.