MMsINC Database Search


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MMsINC code: MMs03294532

Type: Neutral
Formula: C₁₂H₁₂ClN₃S

SMILES:

Clc1nc(SC)nc(NCc2ccccc2)c1

InChI:

InChI=1/C12H12ClN3S/c1-17-12-15-10(13)7-11(16-12)14-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.90181 kcal/mol

Physical Properties
Molecular Weight: 265.768 g/mol	logS: -4.83205	SlogP: 3.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0623163	Sterimol/B1: 3.10239	Sterimol/B2: 3.61664	Sterimol/B3: 3.62095
Sterimol/B4: 6.36624	Sterimol/L: 15.9853

Surface and Volume Properties
Accessible surface: 496.535	Positive charged surface: 240.493	Negative charged surface: 256.043	Volume: 244.625
Hydrophobic surface: 379.841	Hydrophilic surface: 116.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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.