MMsINC Database Search


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

MMsINC code: MMs01630397

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1cc(NC(=O)CN(C(=O)c2sc3CCCCc3c2)CC)c(cc1)C

InChI:

InChI=1/C20H23ClN2O2S/c1-3-23(12-19(24)22-16-11-15(21)9-8-13(16)2)20(25)18-10-14-6-4-5-7-17(14)26-18/h8-11H,3-7,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.277 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.5389	SlogP: 4.68946	Reactive groups: 0

Topological Properties
Globularity: 0.158648	Sterimol/B1: 2.38572	Sterimol/B2: 3.34405	Sterimol/B3: 6.2274
Sterimol/B4: 11.0161	Sterimol/L: 14.396

Surface and Volume Properties
Accessible surface: 630.437	Positive charged surface: 386.277	Negative charged surface: 244.159	Volume: 362.75
Hydrophobic surface: 552.108	Hydrophilic surface: 78.329

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.