MMsINC Database Search


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MMsINC code: MMs03219571

Type: Neutral
Formula: C₁₀H₁₇NO₅S

SMILES:

S(CC(NC(=O)C)C(OC)=O)CCC(OC)=O

InChI:

InChI=1/C10H17NO5S/c1-7(12)11-8(10(14)16-3)6-17-5-4-9(13)15-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4425 kcal/mol

Physical Properties
Molecular Weight: 263.314 g/mol	logS: -1.46061	SlogP: -0.0396	Reactive groups: 1

Topological Properties
Globularity: 0.0500591	Sterimol/B1: 1.969	Sterimol/B2: 2.70364	Sterimol/B3: 3.84869
Sterimol/B4: 8.6089	Sterimol/L: 16.3484

Surface and Volume Properties
Accessible surface: 517.372	Positive charged surface: 390.422	Negative charged surface: 126.95	Volume: 240.125
Hydrophobic surface: 380.161	Hydrophilic surface: 137.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.