MMsINC Database Search


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MMsINC code: MMs00961207

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCn2c(nc3c2cccc3)C1)Cc1ccccc1

InChI:

InChI=1/C17H17N3O2S/c21-23(22,13-14-6-2-1-3-7-14)19-10-11-20-16-9-5-4-8-15(16)18-17(20)12-19/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3545 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.30475	SlogP: 3.1811	Reactive groups: 0

Topological Properties
Globularity: 0.0319365	Sterimol/B1: 2.18113	Sterimol/B2: 4.00487	Sterimol/B3: 4.09541
Sterimol/B4: 4.14751	Sterimol/L: 18.151

Surface and Volume Properties
Accessible surface: 551.607	Positive charged surface: 325.901	Negative charged surface: 225.706	Volume: 299.875
Hydrophobic surface: 476.587	Hydrophilic surface: 75.02

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.