MMsINC Database Search


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MMsINC code: MMs00850426

Type: Ionized
Formula: C₁₇H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCCCC1)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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2658 kcal/mol

Physical Properties
Molecular Weight: 334.464 g/mol	logS: -2.64082	SlogP: 0.972	Reactive groups: 0

Topological Properties
Globularity: 0.111466	Sterimol/B1: 2.58326	Sterimol/B2: 4.50148	Sterimol/B3: 5.65367
Sterimol/B4: 6.35758	Sterimol/L: 14.5968

Surface and Volume Properties
Accessible surface: 561.904	Positive charged surface: 376.47	Negative charged surface: 180.277	Volume: 322.625
Hydrophobic surface: 454.787	Hydrophilic surface: 107.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00850425
CHEMDIV-ZINC00423538