MMsINC Database Search


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MMsINC code: MMs01118326

Type: Ionized
Formula: C₁₅H₁₇ClN₃OS+

SMILES:

Clc1ccc(NC(=O)c2c3CC[NH+](Cc3sc2N)C)cc1

InChI:

InChI=1/C15H16ClN3OS/c1-19-7-6-11-12(8-19)21-14(17)13(11)15(20)18-10-4-2-9(16)3-5-10/h2-5H,6-8,17H2,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.742 kcal/mol

Physical Properties
Molecular Weight: 322.84 g/mol	logS: -3.9589	SlogP: 2.07317	Reactive groups: 0

Topological Properties
Globularity: 0.0378575	Sterimol/B1: 2.81704	Sterimol/B2: 3.07602	Sterimol/B3: 3.32094
Sterimol/B4: 5.93031	Sterimol/L: 17.6615

Surface and Volume Properties
Accessible surface: 543.633	Positive charged surface: 331.635	Negative charged surface: 211.998	Volume: 292.875
Hydrophobic surface: 420.589	Hydrophilic surface: 123.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01118323
CHEMSTAR-ZINC04554729