MMsINC Database Search


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MMsINC code: MMs00443975

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S₂-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6426 kcal/mol

Physical Properties
Molecular Weight: 381.453 g/mol	logS: -3.84045	SlogP: 0.67122	Reactive groups: 0

Topological Properties
Globularity: 0.0691159	Sterimol/B1: 2.81773	Sterimol/B2: 3.82441	Sterimol/B3: 5.59328
Sterimol/B4: 6.8195	Sterimol/L: 18.0684

Surface and Volume Properties
Accessible surface: 597.187	Positive charged surface: 295.418	Negative charged surface: 301.768	Volume: 328.375
Hydrophobic surface: 404.805	Hydrophilic surface: 192.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00443974
ASINEX-ZINC06680066