MMsINC Database Search


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MMsINC code: MMs03480507

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S(=O)(=O)(NC)c1cc(N=Nc2c3c(ccc2O)cccc3)c(O)cc1

InChI:

InChI=1/C17H15N3O4S/c1-18-25(23,24)12-7-9-15(21)14(10-12)19-20-17-13-5-3-2-4-11(13)6-8-16(17)22/h2-10,18,21-22H,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3326 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.26964	SlogP: 3.5745	Reactive groups: 0

Topological Properties
Globularity: 0.0425614	Sterimol/B1: 2.37369	Sterimol/B2: 2.58155	Sterimol/B3: 4.76815
Sterimol/B4: 8.24908	Sterimol/L: 14.8322

Surface and Volume Properties
Accessible surface: 572.051	Positive charged surface: 323.483	Negative charged surface: 238.691	Volume: 310
Hydrophobic surface: 409.33	Hydrophilic surface: 162.721

Pharmacophoric Properties
Hydrogen bond donors: 3	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.