MMsINC Database Search


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MMsINC code: MMs03314428

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S1(=O)(=O)CC(Nc2ccccc2)C(NCCCC)C1

InChI:

InChI=1/C14H22N2O2S/c1-2-3-9-15-13-10-19(17,18)11-14(13)16-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8117 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -2.25249	SlogP: 1.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0978222	Sterimol/B1: 2.90878	Sterimol/B2: 3.29616	Sterimol/B3: 4.16524
Sterimol/B4: 8.58818	Sterimol/L: 15.0879

Surface and Volume Properties
Accessible surface: 541.585	Positive charged surface: 338.915	Negative charged surface: 202.67	Volume: 277
Hydrophobic surface: 419.699	Hydrophilic surface: 121.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.