MMsINC Database Search


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MMsINC code: MMs01222433

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO2S/c1-11-6-8-13(9-7-11)17(15,16)14-10-4-3-5-12(14)2/h6-9,12H,3-5,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6728 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.85372	SlogP: 2.55812	Reactive groups: 0

Topological Properties
Globularity: 0.0991321	Sterimol/B1: 2.62647	Sterimol/B2: 3.69639	Sterimol/B3: 4.61453
Sterimol/B4: 4.9576	Sterimol/L: 13.9197

Surface and Volume Properties
Accessible surface: 450.897	Positive charged surface: 291.774	Negative charged surface: 159.123	Volume: 243.375
Hydrophobic surface: 390.827	Hydrophilic surface: 60.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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.