MMsINC Database Search


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MMsINC code: MMs01273689

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C)C1CCCCC1)C

InChI:

InChI=1/C16H24N2O3S/c1-13-8-10-14(11-9-13)17-16(19)12-18(22(2,20)21)15-6-4-3-5-7-15/h8-11,15H,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)=62.8209 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.41607	SlogP: 2.52782	Reactive groups: 0

Topological Properties
Globularity: 0.136739	Sterimol/B1: 2.8875	Sterimol/B2: 4.15163	Sterimol/B3: 4.82125
Sterimol/B4: 6.40615	Sterimol/L: 15.1926

Surface and Volume Properties
Accessible surface: 559.62	Positive charged surface: 354.597	Negative charged surface: 205.022	Volume: 309.125
Hydrophobic surface: 469.807	Hydrophilic surface: 89.813

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.