MMsINC Database Search


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MMsINC code: MMs00776560

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1ccccc1CNC(=S)Nc1ccc(Cl)cc1C

InChI:

InChI=1/C15H14Cl2N2S/c1-10-8-12(16)6-7-14(10)19-15(20)18-9-11-4-2-3-5-13(11)17/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)=73.6051 kcal/mol

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

Topological Properties
Globularity: 0.036275	Sterimol/B1: 2.08727	Sterimol/B2: 2.61866	Sterimol/B3: 4.11611
Sterimol/B4: 6.64106	Sterimol/L: 17.3296

Surface and Volume Properties
Accessible surface: 542.286	Positive charged surface: 237.124	Negative charged surface: 305.162	Volume: 291
Hydrophobic surface: 465.387	Hydrophilic surface: 76.899

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.