MMsINC Database Search


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MMsINC code: MMs00588309

Type: Neutral
Formula: C₁₇H₁₅ClN₂S

SMILES:

Clc1ccc(cc1)CSc1nc(c2cc(ccc2n1)C)C

InChI:

InChI=1/C17H15ClN2S/c1-11-3-8-16-15(9-11)12(2)19-17(20-16)21-10-13-4-6-14(18)7-5-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.066 kcal/mol

Physical Properties
Molecular Weight: 314.84 g/mol	logS: -7.04706	SlogP: 5.45874	Reactive groups: 0

Topological Properties
Globularity: 0.0421458	Sterimol/B1: 3.232	Sterimol/B2: 3.61573	Sterimol/B3: 3.62118
Sterimol/B4: 6.72846	Sterimol/L: 18.3562

Surface and Volume Properties
Accessible surface: 566.651	Positive charged surface: 283.924	Negative charged surface: 277.416	Volume: 296.75
Hydrophobic surface: 495.726	Hydrophilic surface: 70.925

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.