MMsINC Database Search


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MMsINC code: MMs02888280

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)N1CCc2c1cccc2)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H20N2O3S/c1-2-21-13-19(16-8-4-6-10-18(16)21)26(24,25)14-20(23)22-12-11-15-7-3-5-9-17(15)22/h3-10,13H,2,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.13 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.111	SlogP: 3.29057	Reactive groups: 0

Topological Properties
Globularity: 0.147503	Sterimol/B1: 2.11269	Sterimol/B2: 5.06595	Sterimol/B3: 5.36335
Sterimol/B4: 7.38317	Sterimol/L: 15.192

Surface and Volume Properties
Accessible surface: 602.064	Positive charged surface: 347.645	Negative charged surface: 251.059	Volume: 340.75
Hydrophobic surface: 481.642	Hydrophilic surface: 120.422

Pharmacophoric Properties
Hydrogen bond donors: 0	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.