MMsINC Database Search


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MMsINC code: MMs01391055

Type: Ionized
Formula: C₁₅H₁₈ClN₂OS+

SMILES:

Clc1ccc(NC(=O)C([NH+](Cc2sccc2)C)C)cc1

InChI:

InChI=1/C15H17ClN2OS/c1-11(18(2)10-14-4-3-9-20-14)15(19)17-13-7-5-12(16)6-8-13/h3-9,11H,10H2,1-2H3,(H,17,19)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3468 kcal/mol

Physical Properties
Molecular Weight: 309.841 g/mol	logS: -4.09654	SlogP: 2.7098	Reactive groups: 0

Topological Properties
Globularity: 0.0553772	Sterimol/B1: 2.08951	Sterimol/B2: 3.35168	Sterimol/B3: 3.49121
Sterimol/B4: 6.86538	Sterimol/L: 18.1837

Surface and Volume Properties
Accessible surface: 551.956	Positive charged surface: 286.388	Negative charged surface: 265.568	Volume: 295.75
Hydrophobic surface: 483.26	Hydrophilic surface: 68.696

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:

MMs01391054
ENAMINE-ZINC03353383