MMsINC Database Search


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MMsINC code: MMs00443589

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

s1c2c(N(CC(=O)Nc3ccccc3C(OCC)=O)C(=O)N(C)C2=O)cc1

InChI:

InChI=1/C18H17N3O5S/c1-3-26-17(24)11-6-4-5-7-12(11)19-14(22)10-21-13-8-9-27-15(13)16(23)20(2)18(21)25/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)=61.8012 kcal/mol

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

Topological Properties
Globularity: 0.0734191	Sterimol/B1: 3.41739	Sterimol/B2: 3.84116	Sterimol/B3: 4.60808
Sterimol/B4: 7.68076	Sterimol/L: 17.1764

Surface and Volume Properties
Accessible surface: 630.645	Positive charged surface: 376.615	Negative charged surface: 254.03	Volume: 337.625
Hydrophobic surface: 480.333	Hydrophilic surface: 150.312

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.