MMsINC Database Search


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

MMsINC code: MMs02778418

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2ccc(cc2C)C)ccc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-7-12-22(17(2)13-16)25-23(27)15-26(19-6-4-5-18(24)14-19)31(28,29)21-10-8-20(30-3)9-11-21/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.059 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.53779	SlogP: 4.79944	Reactive groups: 0

Topological Properties
Globularity: 0.233494	Sterimol/B1: 3.07251	Sterimol/B2: 4.19186	Sterimol/B3: 7.17241
Sterimol/B4: 7.74783	Sterimol/L: 15.111

Surface and Volume Properties
Accessible surface: 690.84	Positive charged surface: 383.219	Negative charged surface: 307.62	Volume: 412.75
Hydrophobic surface: 603.134	Hydrophilic surface: 87.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.