MMsINC Database Search


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MMsINC code: MMs03210979

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1298 kcal/mol

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

Topological Properties
Globularity: 0.234917	Sterimol/B1: 2.50136	Sterimol/B2: 4.37477	Sterimol/B3: 5.85771
Sterimol/B4: 7.22901	Sterimol/L: 12.4859

Surface and Volume Properties
Accessible surface: 499.75	Positive charged surface: 284.099	Negative charged surface: 215.651	Volume: 266.625
Hydrophobic surface: 274.334	Hydrophilic surface: 225.416

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: no related molecules available.