MMsINC Database Search


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

MMsINC code: MMs01781301

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)c2c3CCCCc3sc2NC(=O)C(C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8961 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.95774	SlogP: 5.51714	Reactive groups: 0

Topological Properties
Globularity: 0.102801	Sterimol/B1: 2.47868	Sterimol/B2: 3.55178	Sterimol/B3: 3.82516
Sterimol/B4: 12.4987	Sterimol/L: 14.3316

Surface and Volume Properties
Accessible surface: 642.257	Positive charged surface: 370.75	Negative charged surface: 271.508	Volume: 362.5
Hydrophobic surface: 538.714	Hydrophilic surface: 103.543

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.