MMsINC Database Search


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MMsINC code: MMs00061620

Type: Neutral
Formula: C₁₃H₁₅NO₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1OC)C

InChI:

InChI=1/C13H15NO4S/c1-10-5-6-13(12(8-10)17-2)19(15,16)14-9-11-4-3-7-18-11/h3-8,14H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0052 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -3.26663	SlogP: 2.34152	Reactive groups: 0

Topological Properties
Globularity: 0.128354	Sterimol/B1: 2.72164	Sterimol/B2: 3.7415	Sterimol/B3: 5.56818
Sterimol/B4: 5.76739	Sterimol/L: 14.9534

Surface and Volume Properties
Accessible surface: 494.002	Positive charged surface: 268.411	Negative charged surface: 225.591	Volume: 250.625
Hydrophobic surface: 396.835	Hydrophilic surface: 97.167

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.