MMsINC Database Search


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MMsINC code: MMs02522060

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-3-18(12-16(19)17-14-6-4-5-7-14)22(20,21)15-10-8-13(2)9-11-15/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)=44.0624 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.22806	SlogP: 2.06442	Reactive groups: 0

Topological Properties
Globularity: 0.066487	Sterimol/B1: 2.46687	Sterimol/B2: 2.5361	Sterimol/B3: 5.32515
Sterimol/B4: 7.29017	Sterimol/L: 17.0406

Surface and Volume Properties
Accessible surface: 577.117	Positive charged surface: 374.492	Negative charged surface: 202.626	Volume: 312.625
Hydrophobic surface: 471.209	Hydrophilic surface: 105.908

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.