MMsINC Database Search


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MMsINC code: MMs01081078

Type: Ionized
Formula: C₁₉H₂₅N₂OS+

SMILES:

S(C(C(=O)NCCC[NH+](C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2OS/c1-21(2)15-9-14-20-19(22)18(16-10-5-3-6-11-16)23-17-12-7-4-8-13-17/h3-8,10-13,18H,9,14-15H2,1-2H3,(H,20,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0744 kcal/mol

Physical Properties
Molecular Weight: 329.488 g/mol	logS: -4.42202	SlogP: 2.2663	Reactive groups: 0

Topological Properties
Globularity: 0.0626062	Sterimol/B1: 2.34176	Sterimol/B2: 5.30936	Sterimol/B3: 5.60376
Sterimol/B4: 5.65875	Sterimol/L: 17.6862

Surface and Volume Properties
Accessible surface: 635.323	Positive charged surface: 447.576	Negative charged surface: 187.747	Volume: 347.75
Hydrophobic surface: 510.209	Hydrophilic surface: 125.114

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

search links for this molecule:

Parent related molecule:

MMs01081077
CHEMSTAR-ZINC02336810