MMsINC Database Search


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MMsINC code: MMs00619058

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1cccc(NC(=S)NC(=O)c2ccc(OC)cc2)c1C

InChI:

InChI=1/C16H15ClN2O2S/c1-10-13(17)4-3-5-14(10)18-16(22)19-15(20)11-6-8-12(21-2)9-7-11/h3-9H,1-2H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.939 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.7635	SlogP: 3.78382	Reactive groups: 0

Topological Properties
Globularity: 0.0215739	Sterimol/B1: 2.19479	Sterimol/B2: 2.39329	Sterimol/B3: 3.51858
Sterimol/B4: 6.77863	Sterimol/L: 18.2035

Surface and Volume Properties
Accessible surface: 562.004	Positive charged surface: 297.482	Negative charged surface: 264.521	Volume: 298.625
Hydrophobic surface: 453.327	Hydrophilic surface: 108.677

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.