MMsINC Database Search


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MMsINC code: MMs02064682

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc2CCC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C20H20N2O3S/c23-19-8-7-16-13-17(12-15-5-3-10-21(19)20(15)16)26(24,25)22-11-9-14-4-1-2-6-18(14)22/h1-2,4,6,12-13H,3,5,7-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.292 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.8537	SlogP: 2.66331	Reactive groups: 0

Topological Properties
Globularity: 0.102503	Sterimol/B1: 2.59625	Sterimol/B2: 3.43688	Sterimol/B3: 5.57547
Sterimol/B4: 6.37904	Sterimol/L: 14.2581

Surface and Volume Properties
Accessible surface: 579.489	Positive charged surface: 365.884	Negative charged surface: 213.604	Volume: 332.25
Hydrophobic surface: 487.759	Hydrophilic surface: 91.73

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.