MMsINC Database Search


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

MMsINC code: MMs00863476

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)ccc1C

InChI:

InChI=1/C20H23ClN2O3S/c1-14-3-7-18(8-4-14)27(25,26)23-11-9-16(10-12-23)20(24)22-17-6-5-15(2)19(21)13-17/h3-8,13,16H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0207 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.97241	SlogP: 3.99624	Reactive groups: 0

Topological Properties
Globularity: 0.0365044	Sterimol/B1: 2.52512	Sterimol/B2: 3.54858	Sterimol/B3: 5.40081
Sterimol/B4: 5.44962	Sterimol/L: 21.2711

Surface and Volume Properties
Accessible surface: 667.007	Positive charged surface: 370.195	Negative charged surface: 296.813	Volume: 369.375
Hydrophobic surface: 580.795	Hydrophilic surface: 86.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.