MMsINC Database Search


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MMsINC code: MMs01959001

Type: Neutral
Formula: C₁₄H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H17NO5S/c1-10(16)11-4-6-13(7-5-11)21(19,20)15-8-2-3-12(9-15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9679 kcal/mol

Physical Properties
Molecular Weight: 311.358 g/mol	logS: -1.91541	SlogP: 1.3745	Reactive groups: 0

Topological Properties
Globularity: 0.076343	Sterimol/B1: 2.33127	Sterimol/B2: 4.07546	Sterimol/B3: 4.64638
Sterimol/B4: 5.35477	Sterimol/L: 15.8658

Surface and Volume Properties
Accessible surface: 511.202	Positive charged surface: 293.785	Negative charged surface: 217.417	Volume: 271.875
Hydrophobic surface: 327.87	Hydrophilic surface: 183.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01959002
IBS-ZINC06645536