MMsINC Database Search


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

MMsINC code: MMs02612301

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1cc(cc1C(=O)N1CC(OC(C1)C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO3S/c1-12-9-19(10-13(2)22-12)18(20)17-8-15(11-23-17)14-4-6-16(21-3)7-5-14/h4-8,11-13H,9-10H2,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.914 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.65435	SlogP: 3.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0520813	Sterimol/B1: 2.23676	Sterimol/B2: 2.34113	Sterimol/B3: 4.85769
Sterimol/B4: 6.72221	Sterimol/L: 17.481

Surface and Volume Properties
Accessible surface: 577.375	Positive charged surface: 365.101	Negative charged surface: 212.274	Volume: 316.75
Hydrophobic surface: 485.904	Hydrophilic surface: 91.471

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.