MMsINC Database Search


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MMsINC code: MMs03310418

Type: Ionized
Formula: C₁₇H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C17H21N3O2S/c21-23(22,15-16-6-2-1-3-7-16)20-12-10-19(11-13-20)14-17-8-4-5-9-18-17/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9724 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -1.9275	SlogP: 0.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0587756	Sterimol/B1: 3.47047	Sterimol/B2: 3.74993	Sterimol/B3: 4.26135
Sterimol/B4: 5.26335	Sterimol/L: 18.0759

Surface and Volume Properties
Accessible surface: 583.432	Positive charged surface: 389.196	Negative charged surface: 194.236	Volume: 323.125
Hydrophobic surface: 498.694	Hydrophilic surface: 84.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03310417
PUBCHEM-ZINC05572128