MMsINC Database Search


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MMsINC code: MMs02305655

Type: Neutral
Formula: C₁₀H₁₇NO₄S

SMILES:

S1CC(NC1(C(OCC)=O)C)C(OCC)=O

InChI:

InChI=1/C10H17NO4S/c1-4-14-8(12)7-6-16-10(3,11-7)9(13)15-5-2/h7,11H,4-6H2,1-3H3/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0777 kcal/mol

Physical Properties
Molecular Weight: 247.315 g/mol	logS: -2.35213	SlogP: 0.5338	Reactive groups: 0

Topological Properties
Globularity: 0.0617605	Sterimol/B1: 3.14162	Sterimol/B2: 3.54164	Sterimol/B3: 3.67789
Sterimol/B4: 4.59183	Sterimol/L: 16.5541

Surface and Volume Properties
Accessible surface: 496.978	Positive charged surface: 338.833	Negative charged surface: 158.145	Volume: 231.25
Hydrophobic surface: 314.118	Hydrophilic surface: 182.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.