MMsINC Database Search


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MMsINC code: MMs00835014

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H17N3O2S/c22-24(23,21-14-3-6-15-5-1-2-7-18(15)21)17-10-8-16(9-11-17)20-13-4-12-19-20/h1-2,4-5,7-13H,3,6,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2303 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.66185	SlogP: 3.01377	Reactive groups: 0

Topological Properties
Globularity: 0.0871984	Sterimol/B1: 2.47613	Sterimol/B2: 3.37105	Sterimol/B3: 4.93197
Sterimol/B4: 7.37845	Sterimol/L: 15.6327

Surface and Volume Properties
Accessible surface: 549.538	Positive charged surface: 305.673	Negative charged surface: 243.865	Volume: 308
Hydrophobic surface: 463.585	Hydrophilic surface: 85.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.