MMsINC Database Search


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MMsINC code: MMs01679488

Type: Neutral
Formula: C₁₇H₁₅ClN₂OS₂

SMILES:

Clc1ccc(NC(=O)C(SC=2SCc3c(N=2)cccc3)C)cc1

InChI:

InChI=1/C17H15ClN2OS2/c1-11(16(21)19-14-8-6-13(18)7-9-14)23-17-20-15-5-3-2-4-12(15)10-22-17/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2619 kcal/mol

Physical Properties
Molecular Weight: 362.905 g/mol	logS: -7.11653	SlogP: 5.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0545433	Sterimol/B1: 2.42039	Sterimol/B2: 3.98335	Sterimol/B3: 5.33125
Sterimol/B4: 5.53056	Sterimol/L: 19.2713

Surface and Volume Properties
Accessible surface: 587.599	Positive charged surface: 275.296	Negative charged surface: 312.304	Volume: 321.625
Hydrophobic surface: 447.554	Hydrophilic surface: 140.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.