MMsINC Database Search


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MMsINC code: MMs00765321

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)=92.8539 kcal/mol

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

Topological Properties
Globularity: 0.0454123	Sterimol/B1: 2.56256	Sterimol/B2: 3.49298	Sterimol/B3: 3.52256
Sterimol/B4: 6.03815	Sterimol/L: 16.9918

Surface and Volume Properties
Accessible surface: 532.232	Positive charged surface: 295.798	Negative charged surface: 236.434	Volume: 290.625
Hydrophobic surface: 365.246	Hydrophilic surface: 166.986

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.