MMsINC Database Search


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

MMsINC code: MMs03821605

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)NC(CC(C)C)C(OC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H28N2O5S/c1-12(2)10-16(18(22)25-5)20-17(21)11-19-26(23,24)15-8-6-14(7-9-15)13(3)4/h6-9,12-13,16,19H,10-11H2,1-5H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.141 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -4.86738	SlogP: 1.7922	Reactive groups: 0

Topological Properties
Globularity: 0.119811	Sterimol/B1: 3.15846	Sterimol/B2: 4.84915	Sterimol/B3: 5.31311
Sterimol/B4: 7.96958	Sterimol/L: 17.4231

Surface and Volume Properties
Accessible surface: 693.381	Positive charged surface: 451.816	Negative charged surface: 241.565	Volume: 365.25
Hydrophobic surface: 456.908	Hydrophilic surface: 236.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.