MMsINC Database Search


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MMsINC code: MMs01377305

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄S

SMILES:

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

InChI:

InChI=1/C18H14Cl2N4S/c1-2-7-22-18-24(23-11-13-4-3-8-21-10-13)17(12-25-18)14-5-6-15(19)16(20)9-14/h2-6,8-12H,1,7H2/b22-18+,23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.789 kcal/mol

Physical Properties
Molecular Weight: 389.31 g/mol	logS: -5.17269	SlogP: 5.3117	Reactive groups: 0

Topological Properties
Globularity: 0.124216	Sterimol/B1: 4.1881	Sterimol/B2: 4.31868	Sterimol/B3: 4.49865
Sterimol/B4: 7.99314	Sterimol/L: 14.8152

Surface and Volume Properties
Accessible surface: 600.325	Positive charged surface: 268.419	Negative charged surface: 331.907	Volume: 343.875
Hydrophobic surface: 455.17	Hydrophilic surface: 145.155

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.