MMsINC Database Search


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MMsINC code: MMs02650567

Type: Neutral
Formula: C₁₁H₁₀Cl₂N₄S

SMILES:

Clc1cccc(Cl)c1CSc1nc(N)cc(n1)N

InChI:

InChI=1/C11H10Cl2N4S/c12-7-2-1-3-8(13)6(7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.14114 kcal/mol

Physical Properties
Molecular Weight: 301.201 g/mol	logS: -5.21164	SlogP: 3.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0798363	Sterimol/B1: 4.00233	Sterimol/B2: 4.74488	Sterimol/B3: 4.74582
Sterimol/B4: 4.75985	Sterimol/L: 14.8185

Surface and Volume Properties
Accessible surface: 489.708	Positive charged surface: 241.406	Negative charged surface: 248.301	Volume: 250.625
Hydrophobic surface: 281.166	Hydrophilic surface: 208.542

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.