MMsINC Database Search


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MMsINC code: MMs01663618

Type: Ionized
Formula: C₁₈H₂₁N₂OS+

SMILES:

S(C)c1ccccc1NC(=O)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2OS/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20/h2-9H,10-13H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1384 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -4.43364	SlogP: 2.25457	Reactive groups: 0

Topological Properties
Globularity: 0.0962914	Sterimol/B1: 2.1233	Sterimol/B2: 2.41952	Sterimol/B3: 5.67736
Sterimol/B4: 6.64648	Sterimol/L: 16.8089

Surface and Volume Properties
Accessible surface: 584.487	Positive charged surface: 360.588	Negative charged surface: 223.899	Volume: 316.375
Hydrophobic surface: 501.663	Hydrophilic surface: 82.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01663617
ENAMINE-ZINC06467656