MMsINC Database Search


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MMsINC code: MMs03054260

Type: Neutral
Formula: C₁₂H₁₃ClN₄S

SMILES:

Clc1sc(cc1)-c1nc(nc2NCCCCc12)N

InChI:

InChI=1/C12H13ClN4S/c13-9-5-4-8(18-9)10-7-3-1-2-6-15-11(7)17-12(14)16-10/h4-5H,1-3,6H2,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2492 kcal/mol

Physical Properties
Molecular Weight: 280.783 g/mol	logS: -4.36877	SlogP: 3.18887	Reactive groups: 0

Topological Properties
Globularity: 0.0735171	Sterimol/B1: 2.7718	Sterimol/B2: 3.50571	Sterimol/B3: 5.49514
Sterimol/B4: 6.07483	Sterimol/L: 12.5304

Surface and Volume Properties
Accessible surface: 471.086	Positive charged surface: 278.776	Negative charged surface: 192.31	Volume: 241.875
Hydrophobic surface: 319.574	Hydrophilic surface: 151.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.