MMsINC Database Search


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MMsINC code: MMs02167160

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C13H12N2O3S/c14-19(17,18)12-8-4-7-11(9-12)15-13(16)10-5-2-1-3-6-10/h1-9H,(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)=40.1776 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -3.58148	SlogP: 1.5863	Reactive groups: 0

Topological Properties
Globularity: 0.0259951	Sterimol/B1: 2.74981	Sterimol/B2: 3.34218	Sterimol/B3: 3.35138
Sterimol/B4: 5.59704	Sterimol/L: 15.2395

Surface and Volume Properties
Accessible surface: 482.923	Positive charged surface: 242.832	Negative charged surface: 240.091	Volume: 242
Hydrophobic surface: 315.857	Hydrophilic surface: 167.066

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

MMs02167161
MAYBRIDGE-ZINC04325113