MMsINC Database Search


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MMsINC code: MMs01344715

Type: Neutral
Formula: C₁₀H₁₃ClN₄S₂

SMILES:

Clc1ccccc1NC(=S)NNC(=S)NCC

InChI:

InChI=1/C10H13ClN4S2/c1-2-12-9(16)14-15-10(17)13-8-6-4-3-5-7(8)11/h3-6H,2H2,1H3,(H2,12,14,16)(H2,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1988 kcal/mol

Physical Properties
Molecular Weight: 288.827 g/mol	logS: -4.68554	SlogP: 2.0254	Reactive groups: 0

Topological Properties
Globularity: 0.0243542	Sterimol/B1: 2.97529	Sterimol/B2: 3.44367	Sterimol/B3: 3.80097
Sterimol/B4: 5.75362	Sterimol/L: 16.2622

Surface and Volume Properties
Accessible surface: 508.62	Positive charged surface: 231.676	Negative charged surface: 276.944	Volume: 250.875
Hydrophobic surface: 307.942	Hydrophilic surface: 200.678

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.