MMsINC Database Search


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MMsINC code: MMs01629995

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C16H24N2O3S/c1-13(2)8-9-17-16(19)14-6-5-7-15(12-14)22(20,21)18-10-3-4-11-18/h5-7,12-13H,3-4,8-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5378 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.55637	SlogP: 2.247	Reactive groups: 0

Topological Properties
Globularity: 0.0534864	Sterimol/B1: 2.68987	Sterimol/B2: 3.35468	Sterimol/B3: 4.83237
Sterimol/B4: 6.95037	Sterimol/L: 17.6979

Surface and Volume Properties
Accessible surface: 590.216	Positive charged surface: 391.587	Negative charged surface: 198.629	Volume: 313.625
Hydrophobic surface: 445.899	Hydrophilic surface: 144.317

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.