MMsINC Database Search


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MMsINC code: MMs02311978

Type: Neutral
Formula: C₁₂H₁₂ClN₃S

SMILES:

Clc1ccccc1CSc1nc(nc(c1)C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.61026 kcal/mol

Physical Properties
Molecular Weight: 265.768 g/mol	logS: -4.7586	SlogP: 3.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0732238	Sterimol/B1: 2.4254	Sterimol/B2: 3.65038	Sterimol/B3: 4.712
Sterimol/B4: 6.29596	Sterimol/L: 15.1974

Surface and Volume Properties
Accessible surface: 488.657	Positive charged surface: 269.666	Negative charged surface: 218.991	Volume: 240.25
Hydrophobic surface: 353.857	Hydrophilic surface: 134.8

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.