MMsINC Database Search


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MMsINC code: MMs00687682

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1OC

InChI:

InChI=1/C15H12Cl2N2O2S/c1-21-13-7-6-11(8-12(13)17)18-15(22)19-14(20)9-2-4-10(16)5-3-9/h2-8H,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.547 kcal/mol

Physical Properties
Molecular Weight: 355.245 g/mol	logS: -6.33732	SlogP: 4.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0165283	Sterimol/B1: 2.53898	Sterimol/B2: 2.64111	Sterimol/B3: 3.58733
Sterimol/B4: 5.9578	Sterimol/L: 19.4345

Surface and Volume Properties
Accessible surface: 572.384	Positive charged surface: 266.732	Negative charged surface: 305.653	Volume: 296.5
Hydrophobic surface: 458.689	Hydrophilic surface: 113.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.