MMsINC Database Search


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MMsINC code: MMs00570583

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C1SCC2N1C(=O)N(C2=O)c1ccccc1

InChI:

InChI=1/C17H13ClN2O2S/c18-12-8-6-11(7-9-12)16-20-14(10-23-16)15(21)19(17(20)22)13-4-2-1-3-5-13/h1-9,14,16H,10H2/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6369 kcal/mol

Physical Properties
Molecular Weight: 344.822 g/mol	logS: -5.276	SlogP: 4.0183	Reactive groups: 0

Topological Properties
Globularity: 0.0601068	Sterimol/B1: 3.08848	Sterimol/B2: 3.3846	Sterimol/B3: 3.85973
Sterimol/B4: 7.30179	Sterimol/L: 14.765

Surface and Volume Properties
Accessible surface: 537.32	Positive charged surface: 249.634	Negative charged surface: 287.685	Volume: 297.25
Hydrophobic surface: 442.895	Hydrophilic surface: 94.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.