MMsINC Database Search


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MMsINC code: MMs03484522

Type: Ionized
Formula: C₁₄H₁₈Cl₂N₅OS+

SMILES:

Clc1c(NC=2N(N)C(SC=2N2CC[NH+](CC2)C)=O)cccc1Cl

InChI:

InChI=1/C14H17Cl2N5OS/c1-19-5-7-20(8-6-19)13-12(21(17)14(22)23-13)18-10-4-2-3-9(15)11(10)16/h2-4,18H,5-8,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.841 kcal/mol

Physical Properties
Molecular Weight: 375.304 g/mol	logS: -4.07246	SlogP: 1.4047	Reactive groups: 0

Topological Properties
Globularity: 0.110874	Sterimol/B1: 2.92786	Sterimol/B2: 4.17042	Sterimol/B3: 5.62693
Sterimol/B4: 7.64664	Sterimol/L: 14.8042

Surface and Volume Properties
Accessible surface: 575.122	Positive charged surface: 343.175	Negative charged surface: 231.947	Volume: 321.25
Hydrophobic surface: 373.575	Hydrophilic surface: 201.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03484521
PUBCHEM-ZINC06002438