MMsINC Database Search


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MMsINC code: MMs02919761

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂S

SMILES:

Clc1cc(NC(=S)Nc2cc(Cl)ccc2)ccc1C

InChI:

InChI=1/C14H12Cl2N2S/c1-9-5-6-12(8-13(9)16)18-14(19)17-11-4-2-3-10(15)7-11/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)=117.016 kcal/mol

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

Topological Properties
Globularity: 0.0533773	Sterimol/B1: 3.80034	Sterimol/B2: 3.88499	Sterimol/B3: 4.00259
Sterimol/B4: 4.72294	Sterimol/L: 15.3728

Surface and Volume Properties
Accessible surface: 517.736	Positive charged surface: 228.693	Negative charged surface: 289.042	Volume: 269.625
Hydrophobic surface: 437.265	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.