MMsINC Database Search


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MMsINC code: MMs02665886

Type: Neutral
Formula: C₁₀H₁₅NO₃S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)CC

InChI:

InChI=1/C10H15NO3S/c1-3-15(12,13)11-8-9-4-6-10(14-2)7-5-9/h4-7,11H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0078 kcal/mol

Physical Properties
Molecular Weight: 229.3 g/mol	logS: -1.54449	SlogP: 1.4009	Reactive groups: 0

Topological Properties
Globularity: 0.0392341	Sterimol/B1: 2.68655	Sterimol/B2: 3.78821	Sterimol/B3: 3.95773
Sterimol/B4: 4.14633	Sterimol/L: 15.6466

Surface and Volume Properties
Accessible surface: 448.554	Positive charged surface: 288.978	Negative charged surface: 159.576	Volume: 213.25
Hydrophobic surface: 329.595	Hydrophilic surface: 118.959

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.