MMsINC Database Search


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MMsINC code: MMs00443804

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H20N2O4S2/c1-12-4-3-5-14(10-12)18-17(20)15-11-16(13(2)24-15)25(21,22)19-6-8-23-9-7-19/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1781 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -4.15389	SlogP: 2.63814	Reactive groups: 0

Topological Properties
Globularity: 0.0573127	Sterimol/B1: 2.39268	Sterimol/B2: 4.23098	Sterimol/B3: 4.63757
Sterimol/B4: 5.74502	Sterimol/L: 18.2761

Surface and Volume Properties
Accessible surface: 600.147	Positive charged surface: 353.097	Negative charged surface: 247.05	Volume: 333.625
Hydrophobic surface: 493.693	Hydrophilic surface: 106.454

Pharmacophoric Properties
Hydrogen bond donors: 1	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.