MMsINC Database Search


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MMsINC code: MMs02219890

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂S

SMILES:

Clc1cc(ccc1Cl)CNC(=S)NC(C)C

InChI:

InChI=1/C11H14Cl2N2S/c1-7(2)15-11(16)14-6-8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0101 kcal/mol

Physical Properties
Molecular Weight: 277.219 g/mol	logS: -4.71187	SlogP: 3.6323	Reactive groups: 1

Topological Properties
Globularity: 0.0760761	Sterimol/B1: 2.58565	Sterimol/B2: 2.7648	Sterimol/B3: 5.30814
Sterimol/B4: 5.53608	Sterimol/L: 15.5122

Surface and Volume Properties
Accessible surface: 497.193	Positive charged surface: 237.947	Negative charged surface: 259.246	Volume: 247.25
Hydrophobic surface: 364.81	Hydrophilic surface: 132.383

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.