MMsINC Database Search


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MMsINC code: MMs00443186

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

s1c2c(N(CC(=O)Nc3ccc(cc3)C(OC)=O)C(=O)N(CC)C2=O)cc1

InChI:

InChI=1/C18H17N3O5S/c1-3-20-16(23)15-13(8-9-27-15)21(18(20)25)10-14(22)19-12-6-4-11(5-7-12)17(24)26-2/h4-9H,3,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1896 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -4.23796	SlogP: 2.5755	Reactive groups: 0

Topological Properties
Globularity: 0.103222	Sterimol/B1: 2.33057	Sterimol/B2: 3.4841	Sterimol/B3: 4.88572
Sterimol/B4: 8.40329	Sterimol/L: 18.0667

Surface and Volume Properties
Accessible surface: 633.024	Positive charged surface: 376.214	Negative charged surface: 256.81	Volume: 339.375
Hydrophobic surface: 470.078	Hydrophilic surface: 162.946

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.