MMsINC Database Search


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MMsINC code: MMs01652613

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

s1c2c(nc1COC(=O)\C=C\C(OCC)=O)cccc2

InChI:

InChI=1/C14H13NO4S/c1-2-18-13(16)7-8-14(17)19-9-12-15-10-5-3-4-6-11(10)20-12/h3-8H,2,9H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1724 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.52474	SlogP: 2.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0305685	Sterimol/B1: 2.96121	Sterimol/B2: 3.80019	Sterimol/B3: 3.97188
Sterimol/B4: 4.32811	Sterimol/L: 19.7691

Surface and Volume Properties
Accessible surface: 558.337	Positive charged surface: 310.92	Negative charged surface: 247.417	Volume: 264.25
Hydrophobic surface: 418.341	Hydrophilic surface: 139.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.