MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01603169

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C14H14N2O3S/c1-10-5-2-3-8-13(10)14(17)16-11-6-4-7-12(9-11)20(15,18)19/h2-9H,1H3,(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)=53.6253 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -4.0554	SlogP: 1.89472	Reactive groups: 0

Topological Properties
Globularity: 0.0468129	Sterimol/B1: 2.3295	Sterimol/B2: 2.56345	Sterimol/B3: 4.07086
Sterimol/B4: 6.9915	Sterimol/L: 14.8474

Surface and Volume Properties
Accessible surface: 502.665	Positive charged surface: 267.019	Negative charged surface: 235.645	Volume: 256.625
Hydrophobic surface: 346.208	Hydrophilic surface: 156.457

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01603170
ENAMINE-ZINC05259619