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MMsINC code: MMs00692674

Type: Neutral
Formula: C₁₁H₁₂Cl₃N₃O₂S

SMILES:

ClC(Cl)(Cl)C(NC(=O)C)NC(=S)Nc1ccccc1O

InChI:

InChI=1/C11H12Cl3N3O2S/c1-6(18)15-9(11(12,13)14)17-10(20)16-7-4-2-3-5-8(7)19/h2-5,9,19H,1H3,(H,15,18)(H2,16,17,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.557 kcal/mol

Physical Properties
Molecular Weight: 356.661 g/mol	logS: -4.7513	SlogP: 2.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0619756	Sterimol/B1: 2.46778	Sterimol/B2: 2.53305	Sterimol/B3: 4.28908
Sterimol/B4: 7.56176	Sterimol/L: 14.0282

Surface and Volume Properties
Accessible surface: 533.794	Positive charged surface: 220.666	Negative charged surface: 313.128	Volume: 282.125
Hydrophobic surface: 236.725	Hydrophilic surface: 297.069

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.