MMsINC Database Search


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MMsINC code: MMs02903643

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₆S₂

SMILES:

Clc1nc(nc(SCc2ccc(cc2)CSc2nc(nc(Cl)c2)N)c1)N

InChI:

InChI=1/C16H14Cl2N6S2/c17-11-5-13(23-15(19)21-11)25-7-9-1-2-10(4-3-9)8-26-14-6-12(18)22-16(20)24-14/h1-6H,7-8H2,(H2,19,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.044 kcal/mol

Physical Properties
Molecular Weight: 425.368 g/mol	logS: -8.12806	SlogP: 4.8552	Reactive groups: 0

Topological Properties
Globularity: 0.022519	Sterimol/B1: 2.42021	Sterimol/B2: 4.46093	Sterimol/B3: 4.62114
Sterimol/B4: 4.81537	Sterimol/L: 22.0563

Surface and Volume Properties
Accessible surface: 684.397	Positive charged surface: 333.645	Negative charged surface: 350.752	Volume: 352
Hydrophobic surface: 386.01	Hydrophilic surface: 298.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.