MMsINC Database Search


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MMsINC code: MMs02756732

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S1\C(=C\c2ccc(OCC(OCC)=O)cc2)\C(=O)NC1=O

InChI:

InChI=1/C14H13NO5S/c1-2-19-12(16)8-20-10-5-3-9(4-6-10)7-11-13(17)15-14(18)21-11/h3-7H,2,8H2,1H3,(H,15,17,18)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3641 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.87642	SlogP: 1.9524	Reactive groups: 1

Topological Properties
Globularity: 0.0191993	Sterimol/B1: 2.59491	Sterimol/B2: 2.92649	Sterimol/B3: 3.01694
Sterimol/B4: 6.22679	Sterimol/L: 18.4448

Surface and Volume Properties
Accessible surface: 542.91	Positive charged surface: 308.002	Negative charged surface: 234.908	Volume: 265.375
Hydrophobic surface: 302.562	Hydrophilic surface: 240.348

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.