MMsINC Database Search


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

MMsINC code: MMs01170033

Type: Neutral
Formula: C₁₉H₂₇NO₄S

SMILES:

S1CC(N(C(=O)c2ccc(OC)cc2)C1C(C)C)C(OCCCC)=O

InChI:

InChI=1/C19H27NO4S/c1-5-6-11-24-19(22)16-12-25-18(13(2)3)20(16)17(21)14-7-9-15(23-4)10-8-14/h7-10,13,16,18H,5-6,11-12H2,1-4H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.982 kcal/mol

Physical Properties
Molecular Weight: 365.494 g/mol	logS: -4.67997	SlogP: 3.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0522824	Sterimol/B1: 3.45645	Sterimol/B2: 4.50928	Sterimol/B3: 4.53649
Sterimol/B4: 6.6134	Sterimol/L: 18.9519

Surface and Volume Properties
Accessible surface: 631.82	Positive charged surface: 440.78	Negative charged surface: 191.04	Volume: 352.375
Hydrophobic surface: 491.298	Hydrophilic surface: 140.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.