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MMsINC code: MMs01779289

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)c1c2cccc1

InChI:

InChI=1/C13H13NO3S/c1-13(2)9(12(16)17)14-10(15)7-5-3-4-6-8(7)11(14)18-13/h3-6,9,11H,1-2H3,(H,16,17)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.04 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.21913	SlogP: 2.2151	Reactive groups: 0

Topological Properties
Globularity: 0.15	Sterimol/B1: 2.85952	Sterimol/B2: 2.92922	Sterimol/B3: 4.67776
Sterimol/B4: 5.47398	Sterimol/L: 12.4444

Surface and Volume Properties
Accessible surface: 444.029	Positive charged surface: 240.709	Negative charged surface: 203.32	Volume: 234.375
Hydrophobic surface: 263.699	Hydrophilic surface: 180.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01779290
IBS-ZINC01870270