MMsINC Database Search


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MMsINC code: MMs02258631

Type: Neutral
Formula: C₁₅H₁₅N₃O₅S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C(OC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H15N3O5S/c1-10(19)17-12-3-5-13(6-4-12)24(21,22)18-14-9-11(7-8-16-14)15(20)23-2/h3-9H,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8236 kcal/mol

Physical Properties
Molecular Weight: 349.367 g/mol	logS: -2.69102	SlogP: 1.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0761799	Sterimol/B1: 2.35549	Sterimol/B2: 2.86232	Sterimol/B3: 4.67222
Sterimol/B4: 8.06567	Sterimol/L: 17.8984

Surface and Volume Properties
Accessible surface: 573	Positive charged surface: 354.977	Negative charged surface: 218.024	Volume: 298.125
Hydrophobic surface: 388.832	Hydrophilic surface: 184.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.