MMsINC Database Search


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MMsINC code: MMs03717651

Type: Ionized
Formula: C₁₆H₂₀ClN₃S+2

SMILES:

Clc1cc2C[NH+](CC=C(C)C)C(C=[N+]3c2c(NC3=S)c1)C

InChI:

InChI=1/C16H18ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-8,11H,5,9H2,1-3H3/p+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.758 kcal/mol

Physical Properties
Molecular Weight: 321.876 g/mol	logS: -5.26762	SlogP: 2.7848	Reactive groups: 0

Topological Properties
Globularity: 0.090189	Sterimol/B1: 2.25524	Sterimol/B2: 3.30668	Sterimol/B3: 3.67742
Sterimol/B4: 10.4629	Sterimol/L: 14.834

Surface and Volume Properties
Accessible surface: 552.226	Positive charged surface: 314.056	Negative charged surface: 238.17	Volume: 311
Hydrophobic surface: 392.153	Hydrophilic surface: 160.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs03717650
PUBCHEM-ZINC06416566