MMsINC Database Search


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MMsINC code: MMs00149026

Type: Neutral
Formula: C₂₂H₁₆ClN₃OS₂

SMILES:

Clc1cc2N(c3c(Sc2cc1)cccc3)C(=O)CSc1nc(cc(C)c1C#N)C

InChI:

InChI=1/C22H16ClN3OS2/c1-13-9-14(2)25-22(16(13)11-24)28-12-21(27)26-17-5-3-4-6-19(17)29-20-8-7-15(23)10-18(20)26/h3-10H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.292 kcal/mol

Physical Properties
Molecular Weight: 437.975 g/mol	logS: -7.65028	SlogP: 6.14512	Reactive groups: 0

Topological Properties
Globularity: 0.0423992	Sterimol/B1: 3.03568	Sterimol/B2: 4.27081	Sterimol/B3: 4.39838
Sterimol/B4: 8.11725	Sterimol/L: 17.3459

Surface and Volume Properties
Accessible surface: 646.781	Positive charged surface: 289.64	Negative charged surface: 357.141	Volume: 382.875
Hydrophobic surface: 489.256	Hydrophilic surface: 157.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.