MMsINC Database Search


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MMsINC code: MMs01335045

Type: Neutral
Formula: C₁₄H₁₉ClN₅S+

SMILES:

Clc1cc(N2CC[NH+](CC2)CN2N=CN(C)C2=S)ccc1

InChI:

InChI=1/C14H18ClN5S/c1-17-10-16-20(14(17)21)11-18-5-7-19(8-6-18)13-4-2-3-12(15)9-13/h2-4,9-10H,5-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3822 kcal/mol

Physical Properties
Molecular Weight: 324.86 g/mol	logS: -3.45031	SlogP: 0.478	Reactive groups: 0

Topological Properties
Globularity: 0.070255	Sterimol/B1: 2.63348	Sterimol/B2: 3.66492	Sterimol/B3: 4.89598
Sterimol/B4: 4.97834	Sterimol/L: 17.2431

Surface and Volume Properties
Accessible surface: 559.355	Positive charged surface: 364.78	Negative charged surface: 194.575	Volume: 303
Hydrophobic surface: 430.522	Hydrophilic surface: 128.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01335046
ENAMINE-ZINC03258305