MMsINC Database Search


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MMsINC code: MMs00077302

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C1CCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O3S/c1-21-15-6-8-16(9-7-15)22(19,20)18-12-10-17(11-13-18)14-4-2-3-5-14/h6-9,14H,2-5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6243 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.35147	SlogP: 1.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0672023	Sterimol/B1: 2.80159	Sterimol/B2: 3.68997	Sterimol/B3: 4.47967
Sterimol/B4: 5.63698	Sterimol/L: 17.723

Surface and Volume Properties
Accessible surface: 566.81	Positive charged surface: 411.079	Negative charged surface: 155.73	Volume: 308
Hydrophobic surface: 499.75	Hydrophilic surface: 67.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00077303
ASINEX-ZINC00115807