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MMsINC code: MMs03143686

Type: Neutral
Formula: C₁₃H₁₅NO₄S₂

SMILES:

S1CC(N(C(=O)CCS)C1c1ccccc1O)C(O)=O

InChI:

InChI=1/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8818 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -2.95074	SlogP: 1.8348	Reactive groups: 1

Topological Properties
Globularity: 0.219125	Sterimol/B1: 2.2604	Sterimol/B2: 3.63687	Sterimol/B3: 4.68162
Sterimol/B4: 7.6508	Sterimol/L: 13.7208

Surface and Volume Properties
Accessible surface: 498.563	Positive charged surface: 296.317	Negative charged surface: 202.246	Volume: 268.375
Hydrophobic surface: 285.203	Hydrophilic surface: 213.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03143687
PUBCHEM-ZINC04632086