MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00972597

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1CNC(=O)c1sc-2c(c1)C(=O)Nc1c-2cc(cc1)C

InChI:

InChI=1/C20H15ClN2O2S/c1-11-6-7-16-13(8-11)18-14(19(24)23-16)9-17(26-18)20(25)22-10-12-4-2-3-5-15(12)21/h2-9H,10H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0781 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -7.03346	SlogP: 5.13902	Reactive groups: 0

Topological Properties
Globularity: 0.0341825	Sterimol/B1: 1.969	Sterimol/B2: 3.46469	Sterimol/B3: 4.75466
Sterimol/B4: 9.32301	Sterimol/L: 16.5557

Surface and Volume Properties
Accessible surface: 618.362	Positive charged surface: 291.906	Negative charged surface: 326.457	Volume: 339.875
Hydrophobic surface: 503.427	Hydrophilic surface: 114.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.