MMsINC Database Search


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MMsINC code: MMs01843445

Type: Neutral
Formula: C₁₄H₈Cl₂N₄S₂

SMILES:

Clc1cc(Cl)ccc1-c1n2N=C(Sc2nn1)Cc1sccc1

InChI:

InChI=1/C14H8Cl2N4S2/c15-8-3-4-10(11(16)6-8)13-17-18-14-20(13)19-12(22-14)7-9-2-1-5-21-9/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.263 kcal/mol

Physical Properties
Molecular Weight: 367.284 g/mol	logS: -7.43794	SlogP: 4.82337	Reactive groups: 0

Topological Properties
Globularity: 0.0462276	Sterimol/B1: 2.7853	Sterimol/B2: 3.41302	Sterimol/B3: 4.42641
Sterimol/B4: 8.11445	Sterimol/L: 12.3371

Surface and Volume Properties
Accessible surface: 533.638	Positive charged surface: 187.303	Negative charged surface: 346.335	Volume: 292.625
Hydrophobic surface: 471.281	Hydrophilic surface: 62.357

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.