MMsINC Database Search


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MMsINC code: MMs02307198

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

S(C(CNC)c1cc(O)c(O)cc1)C

InChI:

InChI=1/C10H15NO2S/c1-11-6-10(14-2)7-3-4-8(12)9(13)5-7/h3-5,10-13H,6H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1154 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -1.39336	SlogP: 1.8168	Reactive groups: 0

Topological Properties
Globularity: 0.197781	Sterimol/B1: 2.32716	Sterimol/B2: 3.52832	Sterimol/B3: 4.13315
Sterimol/B4: 7.77058	Sterimol/L: 11.5844

Surface and Volume Properties
Accessible surface: 430.425	Positive charged surface: 297.239	Negative charged surface: 133.186	Volume: 209.125
Hydrophobic surface: 280.581	Hydrophilic surface: 149.844

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.