MMsINC Database Search


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MMsINC code: MMs00488410

Type: Neutral
Formula: C₁₃H₁₅ClN₂S

SMILES:

Clc1cc(N2C(=CC(NC2=S)(C)C)C)ccc1

InChI:

InChI=1/C13H15ClN2S/c1-9-8-13(2,3)15-12(17)16(9)11-6-4-5-10(14)7-11/h4-8H,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9752 kcal/mol

Physical Properties
Molecular Weight: 266.796 g/mol	logS: -4.89206	SlogP: 3.7169	Reactive groups: 0

Topological Properties
Globularity: 0.174294	Sterimol/B1: 2.34951	Sterimol/B2: 3.63178	Sterimol/B3: 4.72225
Sterimol/B4: 7.45036	Sterimol/L: 12.5543

Surface and Volume Properties
Accessible surface: 471.836	Positive charged surface: 240.682	Negative charged surface: 231.154	Volume: 251
Hydrophobic surface: 356.196	Hydrophilic surface: 115.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.