MMsINC Database Search


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MMsINC code: MMs02136439

Type: Neutral
Formula: C₁₁H₁₀Cl₂N₄S

SMILES:

Clc1ccc(Cl)cc1-n1nc(C)c(C(=S)N)c1N

InChI:

InChI=1/C11H10Cl2N4S/c1-5-9(11(15)18)10(14)17(16-5)8-4-6(12)2-3-7(8)13/h2-4H,14H2,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4742 kcal/mol

Physical Properties
Molecular Weight: 301.201 g/mol	logS: -4.65841	SlogP: 2.70392	Reactive groups: 0

Topological Properties
Globularity: 0.0510663	Sterimol/B1: 2.74713	Sterimol/B2: 2.91201	Sterimol/B3: 4.00369
Sterimol/B4: 7.07152	Sterimol/L: 13.3599

Surface and Volume Properties
Accessible surface: 469.837	Positive charged surface: 180.09	Negative charged surface: 289.747	Volume: 246.5
Hydrophobic surface: 319.85	Hydrophilic surface: 149.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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.