MMsINC Database Search


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MMsINC code: MMs01614054

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S(CC(OCC(=O)c1cc2NC(=O)COc2cc1)=O)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H17N3O5S/c1-10-5-11(2)20-18(19-10)27-9-17(24)26-7-14(22)12-3-4-15-13(6-12)21-16(23)8-25-15/h3-6H,7-9H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.888 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -5.44639	SlogP: 1.94254	Reactive groups: 1

Topological Properties
Globularity: 0.00590334	Sterimol/B1: 1.969	Sterimol/B2: 2.52963	Sterimol/B3: 2.97732
Sterimol/B4: 7.02279	Sterimol/L: 22.2201

Surface and Volume Properties
Accessible surface: 661.847	Positive charged surface: 403.179	Negative charged surface: 258.668	Volume: 341.375
Hydrophobic surface: 438.628	Hydrophilic surface: 223.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.