MMsINC Database Search


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MMsINC code: MMs02130066

Type: Neutral
Formula: C₁₂H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc2OC(=O)C=C(c2cc1)COC)C

InChI:

InChI=1/C12H13NO5S/c1-17-7-8-5-12(14)18-11-6-9(3-4-10(8)11)13-19(2,15)16/h3-6,13H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1193 kcal/mol

Physical Properties
Molecular Weight: 283.304 g/mol	logS: -2.76121	SlogP: 1.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0651647	Sterimol/B1: 2.57305	Sterimol/B2: 3.15411	Sterimol/B3: 3.33867
Sterimol/B4: 7.14794	Sterimol/L: 15.1905

Surface and Volume Properties
Accessible surface: 483.147	Positive charged surface: 291.72	Negative charged surface: 191.428	Volume: 240.375
Hydrophobic surface: 319.607	Hydrophilic surface: 163.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.