MMsINC Database Search


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MMsINC code: MMs00909598

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂S

SMILES:

Clc1ccc(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)cc1

InChI:

InChI=1/C22H17ClN2O2S/c23-17-9-11-18(12-10-17)27-14-13-25-22(26)19-6-2-4-8-21(19)28-20-7-3-1-5-16(20)15-24/h1-12H,13-14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.577 kcal/mol

Physical Properties
Molecular Weight: 408.909 g/mol	logS: -7.30621	SlogP: 5.17168	Reactive groups: 0

Topological Properties
Globularity: 0.0549889	Sterimol/B1: 4.20119	Sterimol/B2: 4.23254	Sterimol/B3: 4.45919
Sterimol/B4: 4.90194	Sterimol/L: 21.5113

Surface and Volume Properties
Accessible surface: 685.734	Positive charged surface: 345.87	Negative charged surface: 339.864	Volume: 373.625
Hydrophobic surface: 569.417	Hydrophilic surface: 116.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.