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MMsINC code: MMs02681208

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NCCN1CCCCC1C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H23N3O2S/c1-14-6-2-3-12-20(14)13-11-19-23(21,22)16-9-4-7-15-8-5-10-18-17(15)16/h4-5,7-10,14,19H,2-3,6,11-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9359 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -2.79065	SlogP: 2.3875	Reactive groups: 0

Topological Properties
Globularity: 0.0823605	Sterimol/B1: 3.26644	Sterimol/B2: 3.6417	Sterimol/B3: 4.04856
Sterimol/B4: 7.09531	Sterimol/L: 14.7441

Surface and Volume Properties
Accessible surface: 551.744	Positive charged surface: 355.754	Negative charged surface: 190.798	Volume: 314.375
Hydrophobic surface: 442.829	Hydrophilic surface: 108.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02681209
PUBCHEM-ZINC00423541