MMsINC Database Search


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MMsINC code: MMs00999790

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂S

SMILES:

Clc1cc2N(c3c(cccc3)C(=O)c2cc1)CC(=O)Nc1ccccc1SC

InChI:

InChI=1/C22H17ClN2O2S/c1-28-20-9-5-3-7-17(20)24-21(26)13-25-18-8-4-2-6-15(18)22(27)16-11-10-14(23)12-19(16)25/h2-12H,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.537 kcal/mol

Physical Properties
Molecular Weight: 408.909 g/mol	logS: -7.31558	SlogP: 5.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0872022	Sterimol/B1: 2.41522	Sterimol/B2: 5.5293	Sterimol/B3: 5.76151
Sterimol/B4: 7.28031	Sterimol/L: 15.8496

Surface and Volume Properties
Accessible surface: 628.475	Positive charged surface: 304.158	Negative charged surface: 324.318	Volume: 367.5
Hydrophobic surface: 528.479	Hydrophilic surface: 99.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.