MMsINC Database Search


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MMsINC code: MMs01658887

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C18H17N3O3S/c1-21(2)25(23,24)14-7-3-6-13(12-14)18(22)20-17-10-4-9-16-15(17)8-5-11-19-16/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0635 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -3.85697	SlogP: 2.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0266898	Sterimol/B1: 3.05524	Sterimol/B2: 3.2904	Sterimol/B3: 4.23554
Sterimol/B4: 7.05813	Sterimol/L: 17.7586

Surface and Volume Properties
Accessible surface: 584.202	Positive charged surface: 354.868	Negative charged surface: 223.6	Volume: 320.125
Hydrophobic surface: 473.55	Hydrophilic surface: 110.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.