MMsINC Database Search


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MMsINC code: MMs03801515

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(Oc1cc2OC(=O)C3=C(CCCC=C3)c2cc1)(=O)(=O)N

InChI:

InChI=1/C14H13NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h3,5-8H,1-2,4H2,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8415 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -4.71019	SlogP: 1.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0615496	Sterimol/B1: 2.45183	Sterimol/B2: 2.96778	Sterimol/B3: 3.31025
Sterimol/B4: 6.91863	Sterimol/L: 14.7205

Surface and Volume Properties
Accessible surface: 478.22	Positive charged surface: 256.556	Negative charged surface: 221.664	Volume: 253.375
Hydrophobic surface: 262.546	Hydrophilic surface: 215.674

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.