MMsINC Database Search


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MMsINC code: MMs02335630

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8138 kcal/mol

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

Topological Properties
Globularity: 0.118545	Sterimol/B1: 2.35162	Sterimol/B2: 2.98292	Sterimol/B3: 5.04923
Sterimol/B4: 5.08081	Sterimol/L: 15.1553

Surface and Volume Properties
Accessible surface: 509.045	Positive charged surface: 330.079	Negative charged surface: 178.965	Volume: 276.875
Hydrophobic surface: 279.617	Hydrophilic surface: 229.428

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

MMs02335631
NCID-ZINC01707398