MMsINC Database Search


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MMsINC code: MMs00983173

Type: Neutral
Formula: C₁₈H₁₅NO₂S₂

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCc1sccc1)cccc3C

InChI:

InChI=1/C18H15NO2S2/c1-11-4-2-6-14-16(11)17-12(10-21-14)8-15(23-17)18(20)19-9-13-5-3-7-22-13/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5576 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -5.95413	SlogP: 5.14022	Reactive groups: 0

Topological Properties
Globularity: 0.0274398	Sterimol/B1: 2.41817	Sterimol/B2: 3.3783	Sterimol/B3: 3.7934
Sterimol/B4: 7.46885	Sterimol/L: 16.5045

Surface and Volume Properties
Accessible surface: 575.58	Positive charged surface: 300.139	Negative charged surface: 275.441	Volume: 308.625
Hydrophobic surface: 499.687	Hydrophilic surface: 75.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.