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MMsINC code: MMs03075738

Type: Neutral
Formula: C₁₆H₂₃NO₃S₂

SMILES:

S(CCC(NC(=O)C(Cc1ccccc1C)CS)C(O)=O)C

InChI:

InChI=1/C16H23NO3S2/c1-11-5-3-4-6-12(11)9-13(10-21)15(18)17-14(16(19)20)7-8-22-2/h3-6,13-14,21H,7-10H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6494 kcal/mol

Physical Properties
Molecular Weight: 341.496 g/mol	logS: -4.00083	SlogP: 2.40599	Reactive groups: 1

Topological Properties
Globularity: 0.096379	Sterimol/B1: 2.51628	Sterimol/B2: 3.26809	Sterimol/B3: 5.73769
Sterimol/B4: 7.83905	Sterimol/L: 15.51

Surface and Volume Properties
Accessible surface: 599.925	Positive charged surface: 343.992	Negative charged surface: 255.934	Volume: 324.625
Hydrophobic surface: 423.95	Hydrophilic surface: 175.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03075739
PUBCHEM-ZINC03776916