MMsINC Database Search


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MMsINC code: MMs02961791

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S1\C(=C\c2cc(OC)c(OCC=C)cc2)\C(=O)NC1=O

InChI:

InChI=1/C14H13NO4S/c1-3-6-19-10-5-4-9(7-11(10)18-2)8-12-13(16)15-14(17)20-12/h3-5,7-8H,1,6H2,2H3,(H,15,16,17)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5321 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.68765	SlogP: 2.5839	Reactive groups: 0

Topological Properties
Globularity: 0.0433421	Sterimol/B1: 2.23527	Sterimol/B2: 2.36833	Sterimol/B3: 3.38974
Sterimol/B4: 7.95613	Sterimol/L: 16.5376

Surface and Volume Properties
Accessible surface: 520.296	Positive charged surface: 303.12	Negative charged surface: 217.176	Volume: 258.875
Hydrophobic surface: 281.277	Hydrophilic surface: 239.019

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.