MMsINC Database Search


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MMsINC code: MMs00077250

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCCc1ccccc1)C

InChI:

InChI=1/C14H22N2O2S/c1-19(17,18)16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.439 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -1.55245	SlogP: 1.19637	Reactive groups: 0

Topological Properties
Globularity: 0.0743388	Sterimol/B1: 2.49713	Sterimol/B2: 3.01307	Sterimol/B3: 4.65979
Sterimol/B4: 5.23682	Sterimol/L: 16.2405

Surface and Volume Properties
Accessible surface: 526.221	Positive charged surface: 349.491	Negative charged surface: 176.73	Volume: 277.125
Hydrophobic surface: 458.094	Hydrophilic surface: 68.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00077251
ASINEX-ZINC00115733