MMsINC Database Search


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MMsINC code: MMs03473752

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CCC#N)CCC)c1ccc(OCCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4604 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.18129	SlogP: 3.17988	Reactive groups: 0

Topological Properties
Globularity: 0.0661733	Sterimol/B1: 3.43425	Sterimol/B2: 4.49124	Sterimol/B3: 5.00804
Sterimol/B4: 6.83792	Sterimol/L: 17.3649

Surface and Volume Properties
Accessible surface: 607.33	Positive charged surface: 390.851	Negative charged surface: 216.479	Volume: 320.5
Hydrophobic surface: 424.536	Hydrophilic surface: 182.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.