MMsINC Database Search


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MMsINC code: MMs02066514

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCn2c(ccc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C18H18N2O3S2/c1-23-15-8-6-14(7-9-15)18-16-4-2-10-19(16)11-12-20(18)25(21,22)17-5-3-13-24-17/h2-10,13,18H,11-12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.577 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -3.48862	SlogP: 3.714	Reactive groups: 0

Topological Properties
Globularity: 0.239407	Sterimol/B1: 3.99432	Sterimol/B2: 4.92498	Sterimol/B3: 5.42112
Sterimol/B4: 5.83778	Sterimol/L: 13.8987

Surface and Volume Properties
Accessible surface: 549.984	Positive charged surface: 338.626	Negative charged surface: 211.358	Volume: 327.125
Hydrophobic surface: 471.388	Hydrophilic surface: 78.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.