MMsINC Database Search


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MMsINC code: MMs01024332

Type: Neutral
Formula: C₁₇H₁₇N₃O₅S

SMILES:

S(=O)(=O)(CCC(=O)NCc1cccnc1)c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C17H17N3O5S/c21-16(19-10-12-2-1-6-18-9-12)5-7-26(23,24)13-3-4-15-14(8-13)20-17(22)11-25-15/h1-4,6,8-9H,5,7,10-11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5941 kcal/mol

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -2.49113	SlogP: 1.1591	Reactive groups: 0

Topological Properties
Globularity: 0.0308353	Sterimol/B1: 3.34381	Sterimol/B2: 3.54583	Sterimol/B3: 4.36565
Sterimol/B4: 5.10093	Sterimol/L: 20.7957

Surface and Volume Properties
Accessible surface: 627.164	Positive charged surface: 394.94	Negative charged surface: 232.224	Volume: 321.625
Hydrophobic surface: 416.053	Hydrophilic surface: 211.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.