MMsINC Database Search


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MMsINC code: MMs03455917

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂S

SMILES:

Clc1ccccc1CNC(=S)Nc1cc(Cl)ccc1

InChI:

InChI=1/C14H12Cl2N2S/c15-11-5-3-6-12(8-11)18-14(19)17-9-10-4-1-2-7-13(10)16/h1-8H,9H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.739 kcal/mol

Physical Properties
Molecular Weight: 311.236 g/mol	logS: -5.88131	SlogP: 4.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0527049	Sterimol/B1: 3.24666	Sterimol/B2: 3.44248	Sterimol/B3: 4.02117
Sterimol/B4: 5.42885	Sterimol/L: 16.2753

Surface and Volume Properties
Accessible surface: 531.689	Positive charged surface: 224.959	Negative charged surface: 306.73	Volume: 270.75
Hydrophobic surface: 443.53	Hydrophilic surface: 88.159

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.