MMsINC Database Search


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MMsINC code: MMs02568497

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S1C(C=C(C(=O)NC(C(O)=O)C)C1=N)c1ccccc1

InChI:

InChI=1/C14H14N2O3S/c1-8(14(18)19)16-13(17)10-7-11(20-12(10)15)9-5-3-2-4-6-9/h2-8,11,15H,1H3,(H,16,17)(H,18,19)/b15-12-/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.175 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -4.09826	SlogP: 2.06297	Reactive groups: 0

Topological Properties
Globularity: 0.0773948	Sterimol/B1: 2.02568	Sterimol/B2: 3.56921	Sterimol/B3: 3.72868
Sterimol/B4: 6.25367	Sterimol/L: 16.1796

Surface and Volume Properties
Accessible surface: 511.694	Positive charged surface: 281.363	Negative charged surface: 230.331	Volume: 261.25
Hydrophobic surface: 267.432	Hydrophilic surface: 244.262

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02568498 OTAVA-ZINC01930630	MMs02568499 OTAVA-ZINC01930630	MMs02568501 OTAVA-ZINC01930630
MMs02568502 OTAVA-ZINC01930630	MMs02568500 OTAVA-ZINC01930630