MMsINC Database Search


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MMsINC code: MMs00605312

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cc(C)c(NC(=S)NCc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H14Cl2N2S/c1-10-8-13(17)6-7-14(10)19-15(20)18-9-11-2-4-12(16)5-3-11/h2-8H,9H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9672 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.04178	SlogP: 5.05482	Reactive groups: 0

Topological Properties
Globularity: 0.044134	Sterimol/B1: 2.09844	Sterimol/B2: 2.97533	Sterimol/B3: 4.1599
Sterimol/B4: 6.62659	Sterimol/L: 18.5023

Surface and Volume Properties
Accessible surface: 552.892	Positive charged surface: 240.73	Negative charged surface: 312.161	Volume: 287.5
Hydrophobic surface: 470.579	Hydrophilic surface: 82.313

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.