MMsINC Database Search


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MMsINC code: MMs00068496

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₂

SMILES:

s1cccc1CC(=O)NCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H14N2O3S2/c14-20(17,18)12-5-3-10(4-6-12)9-15-13(16)8-11-2-1-7-19-11/h1-7H,8-9H2,(H,15,16)(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.117 kcal/mol

Physical Properties
Molecular Weight: 310.398 g/mol	logS: -3.39366	SlogP: 1.52077	Reactive groups: 0

Topological Properties
Globularity: 0.0381439	Sterimol/B1: 3.05478	Sterimol/B2: 3.05799	Sterimol/B3: 3.54136
Sterimol/B4: 4.41516	Sterimol/L: 18.3124

Surface and Volume Properties
Accessible surface: 542.296	Positive charged surface: 283.596	Negative charged surface: 258.7	Volume: 265.5
Hydrophobic surface: 362.207	Hydrophilic surface: 180.089

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

MMs00068497
ASINEX-ZINC00068301