MMsINC Database Search


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MMsINC code: MMs02627439

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(CCC)C)c1ccc(cc1)C

InChI:

InChI=1/C12H19NO2S/c1-4-5-11(3)13-16(14,15)12-8-6-10(2)7-9-12/h6-9,11,13H,4-5H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.1482 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.06819	SlogP: 2.46192	Reactive groups: 0

Topological Properties
Globularity: 0.193463	Sterimol/B1: 2.1252	Sterimol/B2: 3.82452	Sterimol/B3: 4.16156
Sterimol/B4: 8.17241	Sterimol/L: 12.4607

Surface and Volume Properties
Accessible surface: 462.822	Positive charged surface: 283.288	Negative charged surface: 179.534	Volume: 239
Hydrophobic surface: 342.722	Hydrophilic surface: 120.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.