MMsINC Database Search


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MMsINC code: MMs03174954

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(C2CCCCC2)C1=S

InChI:

InChI=1/C16H17NO2S2/c18-13-8-6-11(7-9-13)10-14-15(19)17(16(20)21-14)12-4-2-1-3-5-12/h6-10,12,18H,1-5H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9845 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -5.34714	SlogP: 3.9261	Reactive groups: 0

Topological Properties
Globularity: 0.0861166	Sterimol/B1: 2.6057	Sterimol/B2: 4.27276	Sterimol/B3: 4.71765
Sterimol/B4: 5.79939	Sterimol/L: 14.4531

Surface and Volume Properties
Accessible surface: 534.254	Positive charged surface: 300.732	Negative charged surface: 233.522	Volume: 289.75
Hydrophobic surface: 367.48	Hydrophilic surface: 166.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.