MMsINC Database Search


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MMsINC code: MMs02582916

Type: Neutral
Formula: C₁₅H₁₁NO₄S

SMILES:

S(=O)(=O)(NC)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C15H11NO4S/c1-16-21(19,20)9-6-7-12-13(8-9)15(18)11-5-3-2-4-10(11)14(12)17/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1277 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -3.72298	SlogP: 1.3701	Reactive groups: 0

Topological Properties
Globularity: 0.0508695	Sterimol/B1: 2.42812	Sterimol/B2: 4.28916	Sterimol/B3: 4.47623
Sterimol/B4: 4.8034	Sterimol/L: 14.6354

Surface and Volume Properties
Accessible surface: 484.749	Positive charged surface: 262.871	Negative charged surface: 221.879	Volume: 254.25
Hydrophobic surface: 321.796	Hydrophilic surface: 162.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.