MMsINC Database Search


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MMsINC code: MMs00837918

Type: Neutral
Formula: C₆H₉NO₃S

SMILES:

S1CC(N(C1)C(=O)C)C(O)=O

InChI:

InChI=1/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8564 kcal/mol

Physical Properties
Molecular Weight: 175.208 g/mol	logS: -0.50654	SlogP: -0.0076	Reactive groups: 0

Topological Properties
Globularity: 0.130444	Sterimol/B1: 3.0048	Sterimol/B2: 3.01694	Sterimol/B3: 3.03494
Sterimol/B4: 5.38158	Sterimol/L: 9.4485

Surface and Volume Properties
Accessible surface: 333.056	Positive charged surface: 196.055	Negative charged surface: 137.002	Volume: 149
Hydrophobic surface: 162.838	Hydrophilic surface: 170.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00837919
CHEMDIV-ZINC00196209