MMsINC Database Search


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MMsINC code: MMs02171549

Type: Neutral
Formula: C₁₈H₁₅ClN₂S₂

SMILES:

Clc1cc(ccc1)CSc1nc(ccn1)\C=C\c1sccc1C

InChI:

InChI=1/C18H15ClN2S2/c1-13-8-10-22-17(13)6-5-16-7-9-20-18(21-16)23-12-14-3-2-4-15(19)11-14/h2-11H,12H2,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.196 kcal/mol

Physical Properties
Molecular Weight: 358.917 g/mol	logS: -6.78041	SlogP: 6.22902	Reactive groups: 0

Topological Properties
Globularity: 0.0346522	Sterimol/B1: 2.30262	Sterimol/B2: 3.66343	Sterimol/B3: 4.69556
Sterimol/B4: 8.60989	Sterimol/L: 18.9484

Surface and Volume Properties
Accessible surface: 630.695	Positive charged surface: 299.492	Negative charged surface: 331.202	Volume: 329.125
Hydrophobic surface: 564.565	Hydrophilic surface: 66.13

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.