MMsINC Database Search


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

MMsINC code: MMs00443974

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)NC(C(O)=O)c2ccccc2)cc1C(=O)NCC

InChI:

InChI=1/C16H18N2O5S2/c1-3-17-15(19)12-9-13(10(2)24-12)25(22,23)18-14(16(20)21)11-7-5-4-6-8-11/h4-9,14,18H,3H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5206 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.58	SlogP: 2.00592	Reactive groups: 0

Topological Properties
Globularity: 0.0736424	Sterimol/B1: 3.13574	Sterimol/B2: 3.76172	Sterimol/B3: 5.4183
Sterimol/B4: 6.59829	Sterimol/L: 18.3111

Surface and Volume Properties
Accessible surface: 600.24	Positive charged surface: 322.43	Negative charged surface: 277.811	Volume: 326.25
Hydrophobic surface: 402.562	Hydrophilic surface: 197.678

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00443975
ASINEX-ZINC06680066