MMsINC Database Search


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MMsINC code: MMs01725801

Type: Neutral
Formula: C₁₃H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncc(OCCOC)cn1)c1ccccc1

InChI:

InChI=1/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0099 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -2.74434	SlogP: 1.3026	Reactive groups: 0

Topological Properties
Globularity: 0.0616821	Sterimol/B1: 2.54045	Sterimol/B2: 4.4271	Sterimol/B3: 4.76155
Sterimol/B4: 5.51979	Sterimol/L: 15.2076

Surface and Volume Properties
Accessible surface: 533.721	Positive charged surface: 366.565	Negative charged surface: 167.155	Volume: 270.5
Hydrophobic surface: 405.046	Hydrophilic surface: 128.675

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.