MMsINC Database Search


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MMsINC code: MMs01334902

Type: Neutral
Formula: C₁₆H₁₃NO₅S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13NO5S/c18-8-7-17-16(20)10-5-6-12-14(9-10)23(21,22)13-4-2-1-3-11(13)15(12)19/h1-6,9,18H,7-8H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6786 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -3.72033	SlogP: 0.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0199482	Sterimol/B1: 2.56704	Sterimol/B2: 3.35663	Sterimol/B3: 4.02288
Sterimol/B4: 5.28276	Sterimol/L: 17.2392

Surface and Volume Properties
Accessible surface: 535.888	Positive charged surface: 282.59	Negative charged surface: 253.299	Volume: 278.75
Hydrophobic surface: 346.054	Hydrophilic surface: 189.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.