MMsINC Database Search


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MMsINC code: MMs02986106

Type: Neutral
Formula: C₂₂H₁₆ClNS

SMILES:

Clc1ccc(cc1)-c1cc2c(nc1Sc1ccccc1C)cccc2

InChI:

InChI=1/C22H16ClNS/c1-15-6-2-5-9-21(15)25-22-19(16-10-12-18(23)13-11-16)14-17-7-3-4-8-20(17)24-22/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5699 kcal/mol

Physical Properties
Molecular Weight: 361.896 g/mol	logS: -8.45108	SlogP: 7.01482	Reactive groups: 0

Topological Properties
Globularity: 0.15821	Sterimol/B1: 2.3561	Sterimol/B2: 3.32916	Sterimol/B3: 6.01881
Sterimol/B4: 8.8126	Sterimol/L: 15.4383

Surface and Volume Properties
Accessible surface: 594.841	Positive charged surface: 284.121	Negative charged surface: 303.022	Volume: 344.125
Hydrophobic surface: 572.119	Hydrophilic surface: 22.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.