MMsINC Database Search


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

MMsINC code: MMs01994059

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccc(cc3)C)c2N2CCC3(OCCO3)CC2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-2-5-18(6-3-16)31(27,28)21-15-25-20-7-4-17(24)14-19(20)22(21)26-10-8-23(9-11-26)29-12-13-30-23/h2-7,14-15H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.52 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.11605	SlogP: 4.37272	Reactive groups: 0

Topological Properties
Globularity: 0.210162	Sterimol/B1: 2.62883	Sterimol/B2: 4.99811	Sterimol/B3: 6.48822
Sterimol/B4: 8.71784	Sterimol/L: 14.2033

Surface and Volume Properties
Accessible surface: 639.024	Positive charged surface: 377.48	Negative charged surface: 258.749	Volume: 403.125
Hydrophobic surface: 547.052	Hydrophilic surface: 91.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.