MMsINC Database Search


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MMsINC code: MMs00341279

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2cc(ccc2[nH]c1)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O3S/c1-13-3-8-18-17(11-13)14(12-19-18)9-10-20-24(21,22)16-6-4-15(23-2)5-7-16/h3-8,11-12,19-20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0349 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.86643	SlogP: 3.00589	Reactive groups: 0

Topological Properties
Globularity: 0.139056	Sterimol/B1: 2.38853	Sterimol/B2: 5.16313	Sterimol/B3: 5.46258
Sterimol/B4: 7.07296	Sterimol/L: 15.9432

Surface and Volume Properties
Accessible surface: 609.492	Positive charged surface: 372.024	Negative charged surface: 232.97	Volume: 323
Hydrophobic surface: 469.501	Hydrophilic surface: 139.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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.