MMsINC Database Search


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MMsINC code: MMs01314251

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C16H24N2O3S/c1-13(2)17-16(19)14-7-9-15(10-8-14)22(20,21)18-11-5-3-4-6-12-18/h7-10,13H,3-6,11-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4935 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.05491	SlogP: 2.3895	Reactive groups: 0

Topological Properties
Globularity: 0.057203	Sterimol/B1: 3.3233	Sterimol/B2: 3.63435	Sterimol/B3: 4.19329
Sterimol/B4: 5.38794	Sterimol/L: 17.6104

Surface and Volume Properties
Accessible surface: 566.344	Positive charged surface: 365.867	Negative charged surface: 200.476	Volume: 310.25
Hydrophobic surface: 439.801	Hydrophilic surface: 126.543

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.