MMsINC Database Search


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MMsINC code: MMs01867156

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₄S

SMILES:

Clc1cccc(Cl)c1CSc1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H14Cl2N4S/c1-12-5-7-13(8-6-12)25-18-14(9-24-25)19(23-11-22-18)26-10-15-16(20)3-2-4-17(15)21/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3937 kcal/mol

Physical Properties
Molecular Weight: 401.321 g/mol	logS: -8.09589	SlogP: 5.98942	Reactive groups: 0

Topological Properties
Globularity: 0.0324098	Sterimol/B1: 4.15326	Sterimol/B2: 4.28495	Sterimol/B3: 4.46373
Sterimol/B4: 4.58068	Sterimol/L: 20.1907

Surface and Volume Properties
Accessible surface: 638.261	Positive charged surface: 325.473	Negative charged surface: 306.536	Volume: 350.5
Hydrophobic surface: 551.365	Hydrophilic surface: 86.896

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.