MMsINC Database Search


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MMsINC code: MMs00613983

Type: Neutral
Formula: C₁₃H₁₁ClN₄S₂

SMILES:

Clc1ccccc1CSc1nc(nc(SC)c1C#N)N

InChI:

InChI=1/C13H11ClN4S2/c1-19-11-9(6-15)12(18-13(16)17-11)20-7-8-4-2-3-5-10(8)14/h2-5H,7H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.74721 kcal/mol

Physical Properties
Molecular Weight: 322.844 g/mol	logS: -6.1288	SlogP: 3.86448	Reactive groups: 0

Topological Properties
Globularity: 0.0587976	Sterimol/B1: 3.6433	Sterimol/B2: 4.71995	Sterimol/B3: 5.21655
Sterimol/B4: 5.25562	Sterimol/L: 16.8903

Surface and Volume Properties
Accessible surface: 539.559	Positive charged surface: 270.229	Negative charged surface: 269.329	Volume: 277.375
Hydrophobic surface: 314.399	Hydrophilic surface: 225.16

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.