MMsINC Database Search


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MMsINC code: MMs02681493

Type: Neutral
Formula: C₁₃H₁₅ClN₂S

SMILES:

Clc1ccc(N2C=C(NC2=S)C(C)(C)C)cc1

InChI:

InChI=1/C13H15ClN2S/c1-13(2,3)11-8-16(12(17)15-11)10-6-4-9(14)5-7-10/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)=76.7846 kcal/mol

Physical Properties
Molecular Weight: 266.796 g/mol	logS: -4.6097	SlogP: 3.922	Reactive groups: 0

Topological Properties
Globularity: 0.106926	Sterimol/B1: 2.22272	Sterimol/B2: 2.52036	Sterimol/B3: 4.82744
Sterimol/B4: 6.6553	Sterimol/L: 14.6103

Surface and Volume Properties
Accessible surface: 489.905	Positive charged surface: 237.983	Negative charged surface: 251.922	Volume: 251.5
Hydrophobic surface: 349.811	Hydrophilic surface: 140.094

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.