MMsINC Database Search


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MMsINC code: MMs02005686

Type: Neutral
Formula: C₁₆H₁₂Cl₃N₃S

SMILES:

Clc1ccc(NC(=S)N\C(=N/C=C(Cl)Cl)\c2ccccc2)cc1

InChI:

InChI=1/C16H12Cl3N3S/c17-12-6-8-13(9-7-12)21-16(23)22-15(20-10-14(18)19)11-4-2-1-3-5-11/h1-10H,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.109 kcal/mol

Physical Properties
Molecular Weight: 384.718 g/mol	logS: -7.57206	SlogP: 5.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0314183	Sterimol/B1: 2.71113	Sterimol/B2: 3.14738	Sterimol/B3: 3.5217
Sterimol/B4: 7.911	Sterimol/L: 17.4365

Surface and Volume Properties
Accessible surface: 590.974	Positive charged surface: 235.325	Negative charged surface: 355.648	Volume: 319.5
Hydrophobic surface: 511.719	Hydrophilic surface: 79.255

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.