MMsINC Database Search


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MMsINC code: MMs00870807

Type: Ionized
Formula: C₁₉H₂₁ClN₃OS+

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C19H20ClN3OS/c1-23(2)11-5-10-21-19(24)14-12-16(17-8-9-18(20)25-17)22-15-7-4-3-6-13(14)15/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7101 kcal/mol

Physical Properties
Molecular Weight: 374.916 g/mol	logS: -5.2581	SlogP: 2.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0273676	Sterimol/B1: 3.04294	Sterimol/B2: 3.45399	Sterimol/B3: 6.39979
Sterimol/B4: 8.59198	Sterimol/L: 16.5908

Surface and Volume Properties
Accessible surface: 656.083	Positive charged surface: 391.586	Negative charged surface: 260.823	Volume: 352.25
Hydrophobic surface: 537.352	Hydrophilic surface: 118.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00870806
CHEMDIV-ZINC02115623