MMsINC Database Search


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MMsINC code: MMs00235617

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1oc2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H18N2O3S/c21-24(22,15-6-2-1-3-7-15)20-12-10-14(11-13-20)18-19-16-8-4-5-9-17(16)23-18/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5154 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.01658	SlogP: 3.3961	Reactive groups: 0

Topological Properties
Globularity: 0.111933	Sterimol/B1: 2.56423	Sterimol/B2: 3.62386	Sterimol/B3: 3.62652
Sterimol/B4: 7.82534	Sterimol/L: 14.8132

Surface and Volume Properties
Accessible surface: 570.694	Positive charged surface: 328.782	Negative charged surface: 241.911	Volume: 310.625
Hydrophobic surface: 479.64	Hydrophilic surface: 91.054

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.