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MMsINC code: MMs00850425

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NCCN1CCCCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H23N3O2S/c21-23(22,19-11-14-20-12-3-1-2-4-13-20)16-9-5-7-15-8-6-10-18-17(15)16/h5-10,19H,1-4,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4745 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -2.66521	SlogP: 2.3891	Reactive groups: 0

Topological Properties
Globularity: 0.10318	Sterimol/B1: 2.74117	Sterimol/B2: 5.07326	Sterimol/B3: 5.1271
Sterimol/B4: 5.57593	Sterimol/L: 14.6878

Surface and Volume Properties
Accessible surface: 539.776	Positive charged surface: 349.156	Negative charged surface: 185.085	Volume: 313.5
Hydrophobic surface: 450.752	Hydrophilic surface: 89.024

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

MMs00850426
CHEMDIV-ZINC00423538