MMsINC Database Search


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MMsINC code: MMs00791264

Type: Ionized
Formula: C₁₅H₂₄N₃OS+

SMILES:

S=C(Nc1ccc(cc1C)C)N1CC[NH+](CC1)CCO

InChI:

InChI=1/C15H23N3OS/c1-12-3-4-14(13(2)11-12)16-15(20)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4385 kcal/mol

Physical Properties
Molecular Weight: 294.443 g/mol	logS: -3.22997	SlogP: 0.19304	Reactive groups: 0

Topological Properties
Globularity: 0.0906118	Sterimol/B1: 2.73165	Sterimol/B2: 3.37362	Sterimol/B3: 5.44192
Sterimol/B4: 5.84502	Sterimol/L: 16.7552

Surface and Volume Properties
Accessible surface: 564.206	Positive charged surface: 405.536	Negative charged surface: 158.67	Volume: 302.375
Hydrophobic surface: 441.93	Hydrophilic surface: 122.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00791263
CHEMBRIDGE-ZINC04819236