MMsINC Database Search


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MMsINC code: MMs00978539

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)N(CC=C)c3ccccc3)c2cc1

InChI:

InChI=1/C21H19ClN2O2S/c1-3-11-24(16-7-5-4-6-8-16)21(26)14-27-19-13-20(25)23(2)18-12-15(22)9-10-17(18)19/h3-10,12-13H,1,11,14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.581 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -6.28759	SlogP: 4.6097	Reactive groups: 0

Topological Properties
Globularity: 0.0397593	Sterimol/B1: 3.20716	Sterimol/B2: 3.56544	Sterimol/B3: 3.71663
Sterimol/B4: 7.5318	Sterimol/L: 18.9234

Surface and Volume Properties
Accessible surface: 645.448	Positive charged surface: 333.039	Negative charged surface: 312.409	Volume: 369.875
Hydrophobic surface: 503.444	Hydrophilic surface: 142.004

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.