MMsINC Database Search


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MMsINC code: MMs03021714

Type: Neutral
Formula: C₁₂H₁₅NO₄S₂

SMILES:

S(SC(C(N)C(O)=O)(C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C12H15NO4S2/c1-12(2,9(13)11(16)17)19-18-8-6-4-3-5-7(8)10(14)15/h3-6,9H,13H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7637 kcal/mol

Physical Properties
Molecular Weight: 301.387 g/mol	logS: -3.8211	SlogP: 2.3156	Reactive groups: 1

Topological Properties
Globularity: 0.089217	Sterimol/B1: 2.48559	Sterimol/B2: 3.09442	Sterimol/B3: 4.1189
Sterimol/B4: 6.56503	Sterimol/L: 13.248

Surface and Volume Properties
Accessible surface: 467.028	Positive charged surface: 250.529	Negative charged surface: 216.5	Volume: 256.75
Hydrophobic surface: 208.614	Hydrophilic surface: 258.414

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03021715
PUBCHEM-ZINC03610272