MMsINC Database Search


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MMsINC code: MMs02337432

Type: Neutral
Formula: C₉H₁₇NO₂S

SMILES:

S1C(C)(C)C(NC1C(C)C)C(O)=O

InChI:

InChI=1/C9H17NO2S/c1-5(2)7-10-6(8(11)12)9(3,4)13-7/h5-7,10H,1-4H3,(H,11,12)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.33 kcal/mol

Physical Properties
Molecular Weight: 203.306 g/mol	logS: -1.75994	SlogP: 1.5367	Reactive groups: 0

Topological Properties
Globularity: 0.19079	Sterimol/B1: 3.341	Sterimol/B2: 3.37723	Sterimol/B3: 3.56499
Sterimol/B4: 5.15788	Sterimol/L: 11.1084

Surface and Volume Properties
Accessible surface: 388.492	Positive charged surface: 263.362	Negative charged surface: 125.129	Volume: 198.875
Hydrophobic surface: 205.914	Hydrophilic surface: 182.578

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

MMs02337433
NCID-ZINC01710261