MMsINC Database Search


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MMsINC code: MMs01431169

Type: Ionized
Formula: C₁₅H₁₈ClN₂OS+

SMILES:

Clc1cc(NC(=O)C[NH+](Cc2sccc2)C)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8255 kcal/mol

Physical Properties
Molecular Weight: 309.841 g/mol	logS: -3.9298	SlogP: 2.62972	Reactive groups: 0

Topological Properties
Globularity: 0.0361101	Sterimol/B1: 3.34675	Sterimol/B2: 3.59313	Sterimol/B3: 4.02024
Sterimol/B4: 4.96141	Sterimol/L: 18.1713

Surface and Volume Properties
Accessible surface: 564.348	Positive charged surface: 313.638	Negative charged surface: 250.711	Volume: 296.375
Hydrophobic surface: 496.02	Hydrophilic surface: 68.328

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:

MMs01431168
ENAMINE-ZINC03419713