MMsINC Database Search


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MMsINC code: MMs00440906

Type: Neutral
Formula: C₁₄H₁₂N₂O₃S

SMILES:

S1(=O)(=O)N(c2c(-c3c1cccc3)cccc2)CC(=O)N

InChI:

InChI=1/C14H12N2O3S/c15-14(17)9-16-12-7-3-1-5-10(12)11-6-2-4-8-13(11)20(16,18)19/h1-8H,9H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5329 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -4.18174	SlogP: 1.3476	Reactive groups: 0

Topological Properties
Globularity: 0.0534462	Sterimol/B1: 2.5371	Sterimol/B2: 3.22887	Sterimol/B3: 3.74094
Sterimol/B4: 8.20798	Sterimol/L: 13.3167

Surface and Volume Properties
Accessible surface: 461.564	Positive charged surface: 230.606	Negative charged surface: 221.234	Volume: 244.75
Hydrophobic surface: 303.517	Hydrophilic surface: 158.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.