MMsINC Database Search


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MMsINC code: MMs00059679

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C13H19NO2S/c1-14(12-8-4-2-5-9-12)17(15,16)13-10-6-3-7-11-13/h3,6-7,10-12H,2,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3886 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.76958	SlogP: 2.6398	Reactive groups: 0

Topological Properties
Globularity: 0.141142	Sterimol/B1: 2.35092	Sterimol/B2: 2.42763	Sterimol/B3: 5.1897
Sterimol/B4: 6.55855	Sterimol/L: 12.7736

Surface and Volume Properties
Accessible surface: 457.128	Positive charged surface: 295.561	Negative charged surface: 161.566	Volume: 245.625
Hydrophobic surface: 403.623	Hydrophilic surface: 53.505

Pharmacophoric Properties
Hydrogen bond donors: 0	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.