MMsINC Database Search


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MMsINC code: MMs01445231

Type: Neutral
Formula: C₁₆H₁₆ClN₅OS₂

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)N(Cc2sccc2)C)n1N

InChI:

InChI=1/C16H16ClN5OS2/c1-21(9-13-3-2-8-24-13)14(23)10-25-16-20-19-15(22(16)18)11-4-6-12(17)7-5-11/h2-8H,9-10,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8797 kcal/mol

Physical Properties
Molecular Weight: 393.923 g/mol	logS: -6.64755	SlogP: 3.3909	Reactive groups: 0

Topological Properties
Globularity: 0.0383429	Sterimol/B1: 2.28685	Sterimol/B2: 3.55331	Sterimol/B3: 4.25093
Sterimol/B4: 6.82058	Sterimol/L: 20.5242

Surface and Volume Properties
Accessible surface: 627.565	Positive charged surface: 310.398	Negative charged surface: 317.167	Volume: 340.5
Hydrophobic surface: 471.648	Hydrophilic surface: 155.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.