MMsINC Database Search


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MMsINC code: MMs02108665

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Cc1nc(nc(NC)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-19-17-12-15(13-24(22,23)16-10-6-3-7-11-16)20-18(21-17)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8007 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.14263	SlogP: 3.4256	Reactive groups: 0

Topological Properties
Globularity: 0.0215073	Sterimol/B1: 2.45962	Sterimol/B2: 2.7363	Sterimol/B3: 3.43402
Sterimol/B4: 10.493	Sterimol/L: 17.029

Surface and Volume Properties
Accessible surface: 597.279	Positive charged surface: 354.318	Negative charged surface: 237.426	Volume: 315.375
Hydrophobic surface: 494.403	Hydrophilic surface: 102.876

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.