MMsINC Database Search


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MMsINC code: MMs01631009

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2nc(oc2cc1)Nc1ccccc1

InChI:

InChI=1/C17H19N3O3S/c1-3-20(4-2)24(21,22)14-10-11-16-15(12-14)19-17(23-16)18-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0507 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.80493	SlogP: 3.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0568541	Sterimol/B1: 2.25016	Sterimol/B2: 2.46051	Sterimol/B3: 5.51511
Sterimol/B4: 5.84829	Sterimol/L: 17.9768

Surface and Volume Properties
Accessible surface: 580.782	Positive charged surface: 345.743	Negative charged surface: 235.039	Volume: 319.375
Hydrophobic surface: 421.171	Hydrophilic surface: 159.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.