MMsINC Database Search


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

MMsINC code: MMs03282082

Type: Neutral
Formula: C₂₄H₃₅NO₃S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C24H35NO3S/c1-16(2)20-14-22(17(3)4)24(23(15-20)18(5)6)29(26,27)25-13-12-19-8-10-21(28-7)11-9-19/h8-11,14-18,25H,12-13H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.15 kcal/mol

Physical Properties
Molecular Weight: 417.614 g/mol	logS: -6.98879	SlogP: 5.58637	Reactive groups: 0

Topological Properties
Globularity: 0.238324	Sterimol/B1: 2.59065	Sterimol/B2: 4.20802	Sterimol/B3: 6.22619
Sterimol/B4: 8.55125	Sterimol/L: 16.2555

Surface and Volume Properties
Accessible surface: 714.347	Positive charged surface: 490.462	Negative charged surface: 223.885	Volume: 425
Hydrophobic surface: 541.103	Hydrophilic surface: 173.244

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.