MMsINC Database Search


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MMsINC code: MMs00066044

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₂

SMILES:

s1cccc1C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H14N2O3S2/c14-20(17,18)11-5-3-10(4-6-11)7-8-15-13(16)12-2-1-9-19-12/h1-6,9H,7-8H2,(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)=14.0477 kcal/mol

Physical Properties
Molecular Weight: 310.398 g/mol	logS: -3.39366	SlogP: 1.36797	Reactive groups: 0

Topological Properties
Globularity: 0.0429333	Sterimol/B1: 3.24816	Sterimol/B2: 3.61498	Sterimol/B3: 3.62683
Sterimol/B4: 3.99397	Sterimol/L: 18.4115

Surface and Volume Properties
Accessible surface: 534.275	Positive charged surface: 258.983	Negative charged surface: 275.292	Volume: 267.125
Hydrophobic surface: 357.399	Hydrophilic surface: 176.876

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

MMs00066045
ASINEX-ZINC00054314