MMsINC Database Search


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MMsINC code: MMs00126237

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-13-8-10-15(11-9-13)22(20,21)18(12-16(19)17-2)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1667 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.41607	SlogP: 2.06442	Reactive groups: 0

Topological Properties
Globularity: 0.109035	Sterimol/B1: 2.64317	Sterimol/B2: 5.23696	Sterimol/B3: 5.35489
Sterimol/B4: 5.84506	Sterimol/L: 14.8228

Surface and Volume Properties
Accessible surface: 559.607	Positive charged surface: 383.575	Negative charged surface: 176.032	Volume: 310.125
Hydrophobic surface: 468.783	Hydrophilic surface: 90.824

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.