MMsINC Database Search


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MMsINC code: MMs00683239

Type: Neutral
Formula: C₁₃H₈Cl₂N₄S₂

SMILES:

Clc1cc(Cl)ccc1-c1nnc(S)n1\N=C\c1sccc1

InChI:

InChI=1/C13H8Cl2N4S2/c14-8-3-4-10(11(15)6-8)12-17-18-13(20)19(12)16-7-9-2-1-5-21-9/h1-7H,(H,18,20)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8515 kcal/mol

Physical Properties
Molecular Weight: 355.273 g/mol	logS: -7.46516	SlogP: 4.4843	Reactive groups: 0

Topological Properties
Globularity: 0.132625	Sterimol/B1: 3.41156	Sterimol/B2: 4.28261	Sterimol/B3: 4.47882
Sterimol/B4: 7.86369	Sterimol/L: 12.8215

Surface and Volume Properties
Accessible surface: 551.997	Positive charged surface: 180.293	Negative charged surface: 371.704	Volume: 286.125
Hydrophobic surface: 441.929	Hydrophilic surface: 110.068

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.