MMsINC Database Search


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MMsINC code: MMs01024326

Type: Neutral
Formula: C₁₇H₁₇N₃O₅S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cccnc1)c1cc2OCC(=O)Nc2cc1C

InChI:

InChI=1/C17H17N3O5S/c1-11-7-13-14(25-10-17(22)20-13)8-15(11)26(23,24)6-4-16(21)19-12-3-2-5-18-9-12/h2-3,5,7-9H,4,6,10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.121 kcal/mol

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -2.70756	SlogP: 1.52342	Reactive groups: 0

Topological Properties
Globularity: 0.0770265	Sterimol/B1: 2.42491	Sterimol/B2: 3.63935	Sterimol/B3: 6.00902
Sterimol/B4: 6.11184	Sterimol/L: 18.9814

Surface and Volume Properties
Accessible surface: 598.171	Positive charged surface: 374.344	Negative charged surface: 223.827	Volume: 320.125
Hydrophobic surface: 398.035	Hydrophilic surface: 200.136

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.