MMsINC Database Search


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

MMsINC code: MMs03626191

Type: Neutral
Formula: C₂₁H₂₉NO₄S

SMILES:

S(=O)(=O)(NCCc1cccc(OC)c1OC)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C21H29NO4S/c1-13-14(2)16(4)21(17(5)15(13)3)27(23,24)22-12-11-18-9-8-10-19(25-6)20(18)26-7/h8-10,22H,11-12H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.258 kcal/mol

Physical Properties
Molecular Weight: 391.532 g/mol	logS: -4.89569	SlogP: 3.76687	Reactive groups: 0

Topological Properties
Globularity: 0.125634	Sterimol/B1: 2.76293	Sterimol/B2: 4.30843	Sterimol/B3: 5.19461
Sterimol/B4: 7.44777	Sterimol/L: 16.5865

Surface and Volume Properties
Accessible surface: 656.694	Positive charged surface: 442.588	Negative charged surface: 214.106	Volume: 379.375
Hydrophobic surface: 581.868	Hydrophilic surface: 74.826

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.