MMsINC Database Search


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

MMsINC code: MMs01062300

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1cc(N2S(=O)(=O)c3c(N(CC(=O)C(C)(C)C)C2=O)cccc3)ccc1C

InChI:

InChI=1/C20H21ClN2O4S/c1-13-9-10-14(11-15(13)21)23-19(25)22(12-18(24)20(2,3)4)16-7-5-6-8-17(16)28(23,26)27/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6718 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -5.2803	SlogP: 4.39892	Reactive groups: 1

Topological Properties
Globularity: 0.0521945	Sterimol/B1: 3.16255	Sterimol/B2: 3.53546	Sterimol/B3: 3.56375
Sterimol/B4: 8.77708	Sterimol/L: 15.8777

Surface and Volume Properties
Accessible surface: 630.954	Positive charged surface: 307.464	Negative charged surface: 323.49	Volume: 367
Hydrophobic surface: 486.702	Hydrophilic surface: 144.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.