MMsINC Database Search


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

MMsINC code: MMs02056862

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO4S/c1-15-6-8-16(9-7-15)26(23,24)21-12-10-20(11-13-21)14-18(22)17-4-2-3-5-19(17)25-20/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3265 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -4.50513	SlogP: 3.18372	Reactive groups: 0

Topological Properties
Globularity: 0.0924675	Sterimol/B1: 3.18326	Sterimol/B2: 3.88121	Sterimol/B3: 4.51829
Sterimol/B4: 6.89529	Sterimol/L: 16.3034

Surface and Volume Properties
Accessible surface: 593.282	Positive charged surface: 336.348	Negative charged surface: 256.934	Volume: 339.625
Hydrophobic surface: 500.506	Hydrophilic surface: 92.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.