MMsINC Database Search


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MMsINC code: MMs02626833

Type: Neutral
Formula: C₁₃H₁₁ClN₄OS

SMILES:

Clc1nc(SC(C)c2ncc3occc3c2)nc(N)c1

InChI:

InChI=1/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7396 kcal/mol

Physical Properties
Molecular Weight: 306.777 g/mol	logS: -5.42379	SlogP: 3.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0199326	Sterimol/B1: 2.44439	Sterimol/B2: 3.16061	Sterimol/B3: 3.83173
Sterimol/B4: 6.12962	Sterimol/L: 15.9152

Surface and Volume Properties
Accessible surface: 502.97	Positive charged surface: 262.497	Negative charged surface: 235.634	Volume: 260.25
Hydrophobic surface: 334.926	Hydrophilic surface: 168.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.