MMsINC Database Search


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MMsINC code: MMs01856626

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₄S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC)-c1cccnc1

InChI:

InChI=1/C16H14Cl2N4S/c1-2-22-15(11-5-4-8-19-9-11)20-21-16(22)23-10-12-13(17)6-3-7-14(12)18/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1254 kcal/mol

Physical Properties
Molecular Weight: 365.288 g/mol	logS: -6.49174	SlogP: 5.4919	Reactive groups: 0

Topological Properties
Globularity: 0.0498683	Sterimol/B1: 2.41623	Sterimol/B2: 4.28144	Sterimol/B3: 4.52896
Sterimol/B4: 6.81604	Sterimol/L: 18.1137

Surface and Volume Properties
Accessible surface: 577.171	Positive charged surface: 297.607	Negative charged surface: 279.564	Volume: 318.875
Hydrophobic surface: 482.299	Hydrophilic surface: 94.872

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.