MMsINC Database Search


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MMsINC code: MMs03653603

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂S

SMILES:

Clc1c(NC(=S)Nc2ccccc2)c(Cl)ccc1C

InChI:

InChI=1/C14H12Cl2N2S/c1-9-7-8-11(15)13(12(9)16)18-14(19)17-10-5-3-2-4-6-10/h2-8H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.46 kcal/mol

Physical Properties
Molecular Weight: 311.236 g/mol	logS: -6.09774	SlogP: 5.11072	Reactive groups: 0

Topological Properties
Globularity: 0.0864802	Sterimol/B1: 2.09943	Sterimol/B2: 3.22073	Sterimol/B3: 4.44911
Sterimol/B4: 7.76184	Sterimol/L: 14.3497

Surface and Volume Properties
Accessible surface: 503.337	Positive charged surface: 230.33	Negative charged surface: 273.007	Volume: 268.875
Hydrophobic surface: 438.74	Hydrophilic surface: 64.597

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.