MMsINC Database Search


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

MMsINC code: MMs00972087

Type: Neutral
Formula: C₂₄H₂₃NO₄S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)C1CCCCC1)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C24H23NO4S/c1-15-9-10-20-18(12-15)22-19(24(27)29-20)13-21(30-22)23(26)25(14-17-8-5-11-28-17)16-6-3-2-4-7-16/h5,8-13,16H,2-4,6-7,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.522 kcal/mol

Physical Properties
Molecular Weight: 421.517 g/mol	logS: -7.9717	SlogP: 6.09062	Reactive groups: 0

Topological Properties
Globularity: 0.0784779	Sterimol/B1: 2.30001	Sterimol/B2: 4.46731	Sterimol/B3: 5.62167
Sterimol/B4: 7.77394	Sterimol/L: 17.9141

Surface and Volume Properties
Accessible surface: 657.429	Positive charged surface: 390.622	Negative charged surface: 266.808	Volume: 386.875
Hydrophobic surface: 567.445	Hydrophilic surface: 89.984

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.