MMsINC Database Search


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

MMsINC code: MMs00731399

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1ccccc1

InChI:

InChI=1/C20H21NO3S/c1-3-24-20(23)19-14(2)21(18-10-9-15(22)13-17(18)19)11-12-25-16-7-5-4-6-8-16/h4-10,13,22H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3549 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.04491	SlogP: 4.89072	Reactive groups: 0

Topological Properties
Globularity: 0.13995	Sterimol/B1: 2.11922	Sterimol/B2: 2.85304	Sterimol/B3: 5.91845
Sterimol/B4: 9.78409	Sterimol/L: 16.5976

Surface and Volume Properties
Accessible surface: 643.841	Positive charged surface: 365.751	Negative charged surface: 272.391	Volume: 347.125
Hydrophobic surface: 497.351	Hydrophilic surface: 146.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.