MMsINC Database Search


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MMsINC code: MMs00072251

Type: Neutral
Formula: C₁₀H₁₁NO₃S

SMILES:

S1CC(NC1c1ccc(O)cc1)C(O)=O

InChI:

InChI=1/C10H11NO3S/c12-7-3-1-6(2-4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0701 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -1.78072	SlogP: 1.2759	Reactive groups: 0

Topological Properties
Globularity: 0.067128	Sterimol/B1: 2.53292	Sterimol/B2: 2.55129	Sterimol/B3: 4.02077
Sterimol/B4: 5.21713	Sterimol/L: 13.4964

Surface and Volume Properties
Accessible surface: 418.4	Positive charged surface: 246.744	Negative charged surface: 171.656	Volume: 198.5
Hydrophobic surface: 217.222	Hydrophilic surface: 201.178

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00072252
ASINEX-ZINC00085481