MMsINC Database Search


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MMsINC code: MMs01266514

Type: Neutral
Formula: C₁₆H₁₅ClN₄S

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3sccc23)ccc1

InChI:

InChI=1/C16H15ClN4S/c17-12-2-1-3-13(10-12)20-5-7-21(8-6-20)15-14-4-9-22-16(14)19-11-18-15/h1-4,9-11H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.502 kcal/mol

Physical Properties
Molecular Weight: 330.843 g/mol	logS: -5.39622	SlogP: 3.6713	Reactive groups: 0

Topological Properties
Globularity: 0.0534305	Sterimol/B1: 2.37178	Sterimol/B2: 3.63018	Sterimol/B3: 4.60699
Sterimol/B4: 5.82545	Sterimol/L: 16.1438

Surface and Volume Properties
Accessible surface: 536.552	Positive charged surface: 291.348	Negative charged surface: 240.63	Volume: 294.375
Hydrophobic surface: 443.894	Hydrophilic surface: 92.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.