MMsINC Database Search


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MMsINC code: MMs02335634

Type: Neutral
Formula: C₁₃H₂₃NO₄S

SMILES:

S1C(C)(C)C(NC1(CC(OC(C)(C)C)=O)C)C(O)=O

InChI:

InChI=1/C13H23NO4S/c1-11(2,3)18-8(15)7-13(6)14-9(10(16)17)12(4,5)19-13/h9,14H,7H2,1-6H3,(H,16,17)/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9579 kcal/mol

Physical Properties
Molecular Weight: 289.396 g/mol	logS: -2.80335	SlogP: 2.0026	Reactive groups: 1

Topological Properties
Globularity: 0.10703	Sterimol/B1: 2.30376	Sterimol/B2: 3.23527	Sterimol/B3: 4.07365
Sterimol/B4: 6.33162	Sterimol/L: 14.4259

Surface and Volume Properties
Accessible surface: 501.116	Positive charged surface: 335.22	Negative charged surface: 165.896	Volume: 274.375
Hydrophobic surface: 285.143	Hydrophilic surface: 215.973

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02335635
NCID-ZINC01707400