MMsINC Database Search


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MMsINC code: MMs00583198

Type: Neutral
Formula: C₁₃H₁₂ClN₃S

SMILES:

Clc1cc(C)c(NC(=S)Nc2ncccc2)cc1

InChI:

InChI=1/C13H12ClN3S/c1-9-8-10(14)5-6-11(9)16-13(18)17-12-4-2-3-7-15-12/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.347 kcal/mol

Physical Properties
Molecular Weight: 277.779 g/mol	logS: -4.41657	SlogP: 3.85232	Reactive groups: 0

Topological Properties
Globularity: 0.0315807	Sterimol/B1: 2.09128	Sterimol/B2: 2.3208	Sterimol/B3: 3.35482
Sterimol/B4: 6.6703	Sterimol/L: 15.3863

Surface and Volume Properties
Accessible surface: 484.874	Positive charged surface: 253.029	Negative charged surface: 231.845	Volume: 250.25
Hydrophobic surface: 399.308	Hydrophilic surface: 85.566

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.