MMsINC Database Search


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MMsINC code: MMs02707028

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccc(cc1)C(=O)NC1CCCCC1)C

InChI:

InChI=1/C17H24N2O3S/c1-3-13-19(23(2,21)22)16-11-9-14(10-12-16)17(20)18-15-7-5-4-6-8-15/h3,9-12,15H,1,4-8,13H2,2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4135 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.41194	SlogP: 2.7011	Reactive groups: 0

Topological Properties
Globularity: 0.0510474	Sterimol/B1: 2.29294	Sterimol/B2: 3.75215	Sterimol/B3: 3.85853
Sterimol/B4: 8.22136	Sterimol/L: 16.8599

Surface and Volume Properties
Accessible surface: 587.663	Positive charged surface: 363.868	Negative charged surface: 223.794	Volume: 324.25
Hydrophobic surface: 449.423	Hydrophilic surface: 138.24

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.