MMsINC Database Search


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MMsINC code: MMs01723090

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H17NO3S/c1-10(15)11-6-8-13(9-7-11)18(16,17)14-12-4-2-3-5-12/h6-9,12,14H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.723 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -2.49105	SlogP: 2.1101	Reactive groups: 0

Topological Properties
Globularity: 0.11097	Sterimol/B1: 2.37335	Sterimol/B2: 3.67311	Sterimol/B3: 3.79297
Sterimol/B4: 6.76836	Sterimol/L: 14.3939

Surface and Volume Properties
Accessible surface: 479.492	Positive charged surface: 282.444	Negative charged surface: 197.047	Volume: 246
Hydrophobic surface: 366.877	Hydrophilic surface: 112.615

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.