MMsINC Database Search


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MMsINC code: MMs02335577

Type: Neutral
Formula: C₁₁H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C11H19NO4S/c1-5-16-7(13)6-11(4)12-8(9(14)15)10(2,3)17-11/h8,12H,5-6H2,1-4H3,(H,14,15)/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2589 kcal/mol

Physical Properties
Molecular Weight: 261.342 g/mol	logS: -2.14893	SlogP: 1.224	Reactive groups: 1

Topological Properties
Globularity: 0.113909	Sterimol/B1: 3.06837	Sterimol/B2: 3.7262	Sterimol/B3: 4.02494
Sterimol/B4: 4.27206	Sterimol/L: 15.1887

Surface and Volume Properties
Accessible surface: 476.988	Positive charged surface: 316.215	Negative charged surface: 160.772	Volume: 243.75
Hydrophobic surface: 261.188	Hydrophilic surface: 215.8

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02335578
NCID-ZINC01707336