MMsINC Database Search


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MMsINC code: MMs02107168

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂S

SMILES:

Clc1ccc(cc1)-c1nc(Sc2ccc(Cl)cc2)ncc1

InChI:

InChI=1/C16H10Cl2N2S/c17-12-3-1-11(2-4-12)15-9-10-19-16(20-15)21-14-7-5-13(18)6-8-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0464 kcal/mol

Physical Properties
Molecular Weight: 333.242 g/mol	logS: -7.5985	SlogP: 5.6016	Reactive groups: 0

Topological Properties
Globularity: 0.045225	Sterimol/B1: 2.82202	Sterimol/B2: 3.64843	Sterimol/B3: 3.71916
Sterimol/B4: 5.50887	Sterimol/L: 18.7496

Surface and Volume Properties
Accessible surface: 546.899	Positive charged surface: 224.538	Negative charged surface: 316.826	Volume: 288.5
Hydrophobic surface: 488.754	Hydrophilic surface: 58.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.