MMsINC Database Search


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MMsINC code: MMs00543795

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

SCC(=O)Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C12H17NO2S/c1-2-3-8-15-11-6-4-10(5-7-11)13-12(14)9-16/h4-7,16H,2-3,8-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0428 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -3.67001	SlogP: 2.7338	Reactive groups: 1

Topological Properties
Globularity: 0.0169805	Sterimol/B1: 2.64836	Sterimol/B2: 2.87873	Sterimol/B3: 3.85016
Sterimol/B4: 3.90838	Sterimol/L: 18.3579

Surface and Volume Properties
Accessible surface: 496.249	Positive charged surface: 325.07	Negative charged surface: 171.179	Volume: 236.5
Hydrophobic surface: 369.205	Hydrophilic surface: 127.044

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.