MMsINC Database Search


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MMsINC code: MMs00060491

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1CC(=O)NCCc1ccc(S(=O)(=O)N)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,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.563 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.45513	SlogP: 1.29684	Reactive groups: 0

Topological Properties
Globularity: 0.0526889	Sterimol/B1: 2.69217	Sterimol/B2: 3.36714	Sterimol/B3: 4.23395
Sterimol/B4: 5.14133	Sterimol/L: 18.7002

Surface and Volume Properties
Accessible surface: 569.874	Positive charged surface: 307.783	Negative charged surface: 262.091	Volume: 284.75
Hydrophobic surface: 393.304	Hydrophilic surface: 176.57

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

MMs00060492
ASINEX-ZINC00031727