MMsINC Database Search


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MMsINC code: MMs01033820

Type: Neutral
Formula: C₁₅H₁₇NO₂S₂

SMILES:

s1c(ccc1C(O)=O)CNCCc1ccc(SC)cc1

InChI:

InChI=1/C15H17NO2S2/c1-19-12-4-2-11(3-5-12)8-9-16-10-13-6-7-14(20-13)15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4254 kcal/mol

Physical Properties
Molecular Weight: 307.438 g/mol	logS: -3.90514	SlogP: 3.76687	Reactive groups: 0

Topological Properties
Globularity: 0.0259143	Sterimol/B1: 2.6817	Sterimol/B2: 2.87339	Sterimol/B3: 3.63749
Sterimol/B4: 5.29806	Sterimol/L: 19.7381

Surface and Volume Properties
Accessible surface: 570.173	Positive charged surface: 308.366	Negative charged surface: 261.807	Volume: 288.125
Hydrophobic surface: 404.783	Hydrophilic surface: 165.39

Pharmacophoric Properties
Hydrogen bond donors: 3	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.