MMsINC Database Search


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MMsINC code: MMs02649442

Type: Neutral
Formula: C₁₃H₁₅ClN₆S

SMILES:

Clc1nc(nc(n1)NCc1cccnc1)N1CCSCC1

InChI:

InChI=1/C13H15ClN6S/c14-11-17-12(16-9-10-2-1-3-15-8-10)19-13(18-11)20-4-6-21-7-5-20/h1-3,8H,4-7,9H2,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3635 kcal/mol

Physical Properties
Molecular Weight: 322.824 g/mol	logS: -4.36406	SlogP: 2.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0540465	Sterimol/B1: 2.4166	Sterimol/B2: 3.92163	Sterimol/B3: 4.82178
Sterimol/B4: 7.20073	Sterimol/L: 16.5286

Surface and Volume Properties
Accessible surface: 557.44	Positive charged surface: 369.324	Negative charged surface: 188.116	Volume: 283.875
Hydrophobic surface: 417.514	Hydrophilic surface: 139.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.