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MMsINC code: MMs03143687

Type: Ionized
Formula: C₁₃H₁₄NO₄S₂-

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)/p-1/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7062 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -3.21119	SlogP: 0.5001	Reactive groups: 1

Topological Properties
Globularity: 0.187055	Sterimol/B1: 2.19557	Sterimol/B2: 3.32478	Sterimol/B3: 4.81335
Sterimol/B4: 7.31524	Sterimol/L: 14.0756

Surface and Volume Properties
Accessible surface: 493.361	Positive charged surface: 252.854	Negative charged surface: 240.507	Volume: 269.375
Hydrophobic surface: 285.634	Hydrophilic surface: 207.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03143686
PUBCHEM-ZINC04632086