MMsINC Database Search


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MMsINC code: MMs01377296

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄S

SMILES:

Clc1cc(ccc1Cl)C=1N(\N=C\c2cccnc2)/C(/SC=1)=N\CC

InChI:

InChI=1/C17H14Cl2N4S/c1-2-21-17-23(22-10-12-4-3-7-20-9-12)16(11-24-17)13-5-6-14(18)15(19)8-13/h3-11H,2H2,1H3/b21-17+,22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.927 kcal/mol

Physical Properties
Molecular Weight: 377.299 g/mol	logS: -5.00367	SlogP: 5.1456	Reactive groups: 0

Topological Properties
Globularity: 0.142067	Sterimol/B1: 3.72328	Sterimol/B2: 3.85997	Sterimol/B3: 4.69219
Sterimol/B4: 8.46214	Sterimol/L: 13.0642

Surface and Volume Properties
Accessible surface: 585.643	Positive charged surface: 276.093	Negative charged surface: 309.55	Volume: 330.375
Hydrophobic surface: 470.302	Hydrophilic surface: 115.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.