MMsINC Database Search


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MMsINC code: MMs00060492

Type: Ionized
Formula: C₁₄H₁₅N₂O₃S₂-

SMILES:

s1cccc1CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H16N2O3S2/c15-21(18,19)13-5-3-11(4-6-13)7-8-16-14(17)10-12-2-1-9-20-12/h1-6,9H,7-8,10H2,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.258 kcal/mol

Physical Properties
Molecular Weight: 323.417 g/mol	logS: -3.47952	SlogP: 1.62104	Reactive groups: 0

Topological Properties
Globularity: 0.06005	Sterimol/B1: 2.63934	Sterimol/B2: 3.05852	Sterimol/B3: 4.78925
Sterimol/B4: 4.96682	Sterimol/L: 17.8974

Surface and Volume Properties
Accessible surface: 562.367	Positive charged surface: 271.46	Negative charged surface: 290.908	Volume: 286.875
Hydrophobic surface: 416.127	Hydrophilic surface: 146.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs00060491
ASINEX-ZINC00031727