MMsINC Database Search


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MMsINC code: MMs02168384

Type: Neutral
Formula: C₈H₁₅NO₂S

SMILES:

S1CC(NC1C(C)(C)C)C(O)=O

InChI:

InChI=1/C8H15NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h5,7,9H,4H2,1-3H3,(H,10,11)/t5-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1775 kcal/mol

Physical Properties
Molecular Weight: 189.279 g/mol	logS: -1.30729	SlogP: 1.1482	Reactive groups: 0

Topological Properties
Globularity: 0.171385	Sterimol/B1: 2.21382	Sterimol/B2: 2.8666	Sterimol/B3: 4.63852
Sterimol/B4: 4.80494	Sterimol/L: 11.3981

Surface and Volume Properties
Accessible surface: 374.804	Positive charged surface: 241.613	Negative charged surface: 133.191	Volume: 181.625
Hydrophobic surface: 192.97	Hydrophilic surface: 181.834

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02168385
MAYBRIDGE-ZINC04336052