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MMsINC code: MMs03484503

Type: Ionized
Formula: C₁₄H₁₈Cl₂N₅OS+

SMILES:

Clc1cccc(Cl)c1NC=1N(N)C(SC=1N1CC[NH+](CC1)C)=O

InChI:

InChI=1/C14H17Cl2N5OS/c1-19-5-7-20(8-6-19)13-12(21(17)14(22)23-13)18-11-9(15)3-2-4-10(11)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)=123.861 kcal/mol

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

Topological Properties
Globularity: 0.116756	Sterimol/B1: 2.74578	Sterimol/B2: 3.65275	Sterimol/B3: 5.7995
Sterimol/B4: 7.31831	Sterimol/L: 15.1959

Surface and Volume Properties
Accessible surface: 565.878	Positive charged surface: 337.031	Negative charged surface: 228.847	Volume: 325
Hydrophobic surface: 376.785	Hydrophilic surface: 189.093

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

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Parent related molecule:

MMs03484502
PUBCHEM-ZINC06002406