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MMsINC code: MMs02681204

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NCCN1CCC(CC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H23N3O2S/c1-14-7-11-20(12-8-14)13-10-19-23(21,22)16-6-2-4-15-5-3-9-18-17(15)16/h2-6,9,14,19H,7-8,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0601 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -2.97866	SlogP: 2.245	Reactive groups: 0

Topological Properties
Globularity: 0.0701489	Sterimol/B1: 3.13205	Sterimol/B2: 3.66519	Sterimol/B3: 4.15902
Sterimol/B4: 6.82559	Sterimol/L: 15.5614

Surface and Volume Properties
Accessible surface: 554.037	Positive charged surface: 365.549	Negative charged surface: 182.767	Volume: 316.75
Hydrophobic surface: 445.312	Hydrophilic surface: 108.725

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

MMs02681205
PUBCHEM-ZINC00423539