MMsINC Database Search


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MMsINC code: MMs02901904

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(O)(=O)(=O)c1cc2c(cc(Nc3ccccc3)cc2)cc1

InChI:

InChI=1/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h1-11,17H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4021 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.93315	SlogP: 3.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0409833	Sterimol/B1: 2.44364	Sterimol/B2: 2.89696	Sterimol/B3: 3.34114
Sterimol/B4: 6.40262	Sterimol/L: 16.069

Surface and Volume Properties
Accessible surface: 509.962	Positive charged surface: 242.528	Negative charged surface: 258.019	Volume: 265.875
Hydrophobic surface: 370.414	Hydrophilic surface: 139.548

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02901905
PUBCHEM-ZINC02565810