MMsINC Database Search


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

MMsINC code: MMs02305164

Type: Neutral
Formula: C₁₈H₂₇NO₃S

SMILES:

S1CC(O)(CC1)C(OC(=O)CCN(CC)CC)c1ccccc1

InChI:

InChI=1/C18H27NO3S/c1-3-19(4-2)12-10-16(20)22-17(15-8-6-5-7-9-15)18(21)11-13-23-14-18/h5-9,17,21H,3-4,10-14H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6311 kcal/mol

Physical Properties
Molecular Weight: 337.484 g/mol	logS: -3.34079	SlogP: 2.9663	Reactive groups: 1

Topological Properties
Globularity: 0.0676221	Sterimol/B1: 3.43613	Sterimol/B2: 3.7348	Sterimol/B3: 3.93948
Sterimol/B4: 6.93211	Sterimol/L: 15.3695

Surface and Volume Properties
Accessible surface: 615.238	Positive charged surface: 420.219	Negative charged surface: 195.02	Volume: 340
Hydrophobic surface: 478.719	Hydrophilic surface: 136.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02305165
NCID-ZINC01669025