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MMsINC code: MMs01282617

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S₂

SMILES:

s1cccc1\C=C\C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H16N2O3S2/c16-22(19,20)14-6-3-12(4-7-14)9-10-17-15(18)8-5-13-2-1-11-21-13/h1-8,11H,9-10H2,(H,17,18)(H2,16,19,20)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0192 kcal/mol

Physical Properties
Molecular Weight: 336.436 g/mol	logS: -3.89948	SlogP: 1.76757	Reactive groups: 0

Topological Properties
Globularity: 0.02904	Sterimol/B1: 3.30386	Sterimol/B2: 3.62351	Sterimol/B3: 3.64117
Sterimol/B4: 3.91251	Sterimol/L: 20.6913

Surface and Volume Properties
Accessible surface: 583.672	Positive charged surface: 286.897	Negative charged surface: 296.774	Volume: 298.25
Hydrophobic surface: 402.848	Hydrophilic surface: 180.824

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

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Ions/Tautomers related molecules

MMs01282618
ENAMINE-ZINC02661707