MMsINC Database Search


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MMsINC code: MMs00866960

Type: Neutral
Formula: C₂₃H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc(C(=O)c2ccccc2)c(n1)-c1ccccc1

InChI:

InChI=1/C23H15ClN2O2S/c24-18-14-8-7-13-17(18)22(28)26-23-25-19(15-9-3-1-4-10-15)21(29-23)20(27)16-11-5-2-6-12-16/h1-14H,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.897 kcal/mol

Physical Properties
Molecular Weight: 418.904 g/mol	logS: -8.18144	SlogP: 5.9468	Reactive groups: 0

Topological Properties
Globularity: 0.0694134	Sterimol/B1: 2.15123	Sterimol/B2: 4.19037	Sterimol/B3: 4.43058
Sterimol/B4: 8.67355	Sterimol/L: 17.7053

Surface and Volume Properties
Accessible surface: 657.31	Positive charged surface: 313.315	Negative charged surface: 343.995	Volume: 374.5
Hydrophobic surface: 580.181	Hydrophilic surface: 77.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.