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MMsINC code: MMs02142025

Type: Neutral
Formula: C₁₆H₁₇NO₃S₂

SMILES:

S1CCSC(C(O)=O)=C1C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H17NO3S2/c18-15(13-14(16(19)20)22-9-8-21-13)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.206 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -5.19723	SlogP: 3.05187	Reactive groups: 0

Topological Properties
Globularity: 0.0728805	Sterimol/B1: 2.41248	Sterimol/B2: 3.32819	Sterimol/B3: 3.82295
Sterimol/B4: 8.17239	Sterimol/L: 14.3377

Surface and Volume Properties
Accessible surface: 531.119	Positive charged surface: 327.661	Negative charged surface: 203.458	Volume: 294.875
Hydrophobic surface: 360.729	Hydrophilic surface: 170.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02142026
MAYBRIDGE-ZINC00152241