MMsINC Database Search


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MMsINC code: MMs00635795

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)Nc1cccc(C)c1C

InChI:

InChI=1/C15H14Cl2N2S/c1-9-4-3-5-13(10(9)2)18-15(20)19-14-7-6-11(16)8-12(14)17/h3-8H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.531 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.57166	SlogP: 5.41914	Reactive groups: 0

Topological Properties
Globularity: 0.0843406	Sterimol/B1: 3.43143	Sterimol/B2: 3.65373	Sterimol/B3: 5.10913
Sterimol/B4: 5.4263	Sterimol/L: 16.3695

Surface and Volume Properties
Accessible surface: 540.369	Positive charged surface: 236.66	Negative charged surface: 303.709	Volume: 286.125
Hydrophobic surface: 472.214	Hydrophilic surface: 68.155

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.