MMsINC Database Search


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MMsINC code: MMs00608719

Type: Neutral
Formula: C₁₁H₁₄ClN₃OS

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)CC(C)C

InChI:

InChI=1/C11H14ClN3OS/c1-7(2)5-10(16)15-11(17)14-9-4-3-8(12)6-13-9/h3-4,6-7H,5H2,1-2H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0041 kcal/mol

Physical Properties
Molecular Weight: 271.772 g/mol	logS: -4.07744	SlogP: 2.5941	Reactive groups: 0

Topological Properties
Globularity: 0.0229529	Sterimol/B1: 2.3185	Sterimol/B2: 3.32917	Sterimol/B3: 3.68576
Sterimol/B4: 4.4632	Sterimol/L: 16.767

Surface and Volume Properties
Accessible surface: 487.805	Positive charged surface: 284.947	Negative charged surface: 202.858	Volume: 242.5
Hydrophobic surface: 329.776	Hydrophilic surface: 158.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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.