MMsINC Database Search


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MMsINC code: MMs00443664

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1

InChI:

InChI=1/C17H20N2O3S2/c1-13-16(24(21,22)19-9-5-6-10-19)11-15(23-13)17(20)18-12-14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1985 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.88491	SlogP: 3.03742	Reactive groups: 0

Topological Properties
Globularity: 0.0869116	Sterimol/B1: 2.26595	Sterimol/B2: 2.68211	Sterimol/B3: 6.11103
Sterimol/B4: 6.18418	Sterimol/L: 17.8309

Surface and Volume Properties
Accessible surface: 602.01	Positive charged surface: 341.257	Negative charged surface: 260.753	Volume: 329.625
Hydrophobic surface: 495.123	Hydrophilic surface: 106.887

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.