MMsINC Database Search


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MMsINC code: MMs02141627

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂S

SMILES:

Clc1c(NC(=S)NC(C)(C)C)cccc1Cl

InChI:

InChI=1/C11H14Cl2N2S/c1-11(2,3)15-10(16)14-8-6-4-5-7(12)9(8)13/h4-6H,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.26 kcal/mol

Physical Properties
Molecular Weight: 277.219 g/mol	logS: -5.09504	SlogP: 4.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0807359	Sterimol/B1: 1.969	Sterimol/B2: 4.09594	Sterimol/B3: 4.6594
Sterimol/B4: 4.93658	Sterimol/L: 14.0496

Surface and Volume Properties
Accessible surface: 466.845	Positive charged surface: 221.605	Negative charged surface: 245.24	Volume: 242
Hydrophobic surface: 353.153	Hydrophilic surface: 113.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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.