MMsINC Database Search


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

MMsINC code: MMs02612993

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(C)c1ccc(cc1)-c1nc(on1)C1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C20H21N3O5S2/c1-29(24,25)17-9-7-15(8-10-17)19-21-20(28-22-19)16-11-13-23(14-12-16)30(26,27)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4315 kcal/mol

Physical Properties
Molecular Weight: 447.536 g/mol	logS: -5.49429	SlogP: 2.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0529196	Sterimol/B1: 2.51569	Sterimol/B2: 4.85818	Sterimol/B3: 4.94507
Sterimol/B4: 5.29155	Sterimol/L: 19.1458

Surface and Volume Properties
Accessible surface: 681.56	Positive charged surface: 361.196	Negative charged surface: 320.364	Volume: 384.25
Hydrophobic surface: 510.956	Hydrophilic surface: 170.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.