MMsINC Database Search


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MMsINC code: MMs00108933

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C12H15NO3S/c1-10(14)11-4-6-12(7-5-11)17(15,16)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7237 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.16309	SlogP: 1.6737	Reactive groups: 0

Topological Properties
Globularity: 0.131921	Sterimol/B1: 2.59667	Sterimol/B2: 3.07389	Sterimol/B3: 4.95019
Sterimol/B4: 5.2009	Sterimol/L: 13.7517

Surface and Volume Properties
Accessible surface: 452.876	Positive charged surface: 270.489	Negative charged surface: 182.387	Volume: 231.375
Hydrophobic surface: 354.308	Hydrophilic surface: 98.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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.