MMsINC Database Search


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MMsINC code: MMs02107499

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1N(C)C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-21(2)18-16(24(22,23)15-11-7-4-8-12-15)13-19-17(20-18)14-9-5-3-6-10-14/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4954 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.17662	SlogP: 3.0424	Reactive groups: 0

Topological Properties
Globularity: 0.132819	Sterimol/B1: 2.81639	Sterimol/B2: 3.43841	Sterimol/B3: 5.17016
Sterimol/B4: 6.41806	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 550.799	Positive charged surface: 333.655	Negative charged surface: 211.674	Volume: 317.25
Hydrophobic surface: 484.309	Hydrophilic surface: 66.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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.