MMsINC Database Search


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MMsINC code: MMs01226021

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cc(NC(=S)Nc2cc(Cl)c(cc2)C)ccc1C

InChI:

InChI=1/C15H14Cl2N2S/c1-9-3-5-11(7-13(9)16)18-15(20)19-12-6-4-10(2)14(17)8-12/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)=123.486 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.25821	SlogP: 5.41914	Reactive groups: 0

Topological Properties
Globularity: 0.0439322	Sterimol/B1: 3.15568	Sterimol/B2: 3.8215	Sterimol/B3: 3.95266
Sterimol/B4: 5.09704	Sterimol/L: 16.4512

Surface and Volume Properties
Accessible surface: 541.568	Positive charged surface: 254.386	Negative charged surface: 287.182	Volume: 288
Hydrophobic surface: 461.097	Hydrophilic surface: 80.471

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.