MMsINC Database Search


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MMsINC code: MMs02170673

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)N1CCS(=NC(=O)c2ccc(Cl)cc2)CC1

InChI:

InChI=1/C18H16Cl2N2O2S/c19-15-5-1-13(2-6-15)17(23)21-25-11-9-22(10-12-25)18(24)14-3-7-16(20)8-4-14/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.488 kcal/mol

Physical Properties
Molecular Weight: 395.31 g/mol	logS: -5.98072	SlogP: 4.1966	Reactive groups: 0

Topological Properties
Globularity: 0.0807562	Sterimol/B1: 2.85803	Sterimol/B2: 5.18113	Sterimol/B3: 5.38511
Sterimol/B4: 6.05712	Sterimol/L: 17.9773

Surface and Volume Properties
Accessible surface: 616.09	Positive charged surface: 290.343	Negative charged surface: 325.747	Volume: 338.875
Hydrophobic surface: 553.77	Hydrophilic surface: 62.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	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.