MMsINC Database Search


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MMsINC code: MMs03367222

Type: Neutral
Formula: C₁₆H₁₅NO₇S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)C2=Cc3c(OC2=O)cccc3)CC1

InChI:

InChI=1/C16H15NO7S/c18-14(17-11-5-6-25(21,22)9-11)8-23-15(19)12-7-10-3-1-2-4-13(10)24-16(12)20/h1-4,7,11H,5-6,8-9H2,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5972 kcal/mol

Physical Properties
Molecular Weight: 365.362 g/mol	logS: -3.82311	SlogP: -0.1645	Reactive groups: 0

Topological Properties
Globularity: 0.0229422	Sterimol/B1: 3.45876	Sterimol/B2: 3.72374	Sterimol/B3: 3.85983
Sterimol/B4: 4.48365	Sterimol/L: 19.3024

Surface and Volume Properties
Accessible surface: 597.047	Positive charged surface: 326.023	Negative charged surface: 271.024	Volume: 304
Hydrophobic surface: 383.548	Hydrophilic surface: 213.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.