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MMsINC code: MMs02681206

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.587 kcal/mol

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

Topological Properties
Globularity: 0.133158	Sterimol/B1: 2.06457	Sterimol/B2: 3.65586	Sterimol/B3: 6.53506
Sterimol/B4: 6.96372	Sterimol/L: 14.432

Surface and Volume Properties
Accessible surface: 555.725	Positive charged surface: 354.307	Negative charged surface: 195.161	Volume: 313.5
Hydrophobic surface: 448.382	Hydrophilic surface: 107.343

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

MMs02681207
PUBCHEM-ZINC00423540