MMsINC Database Search


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MMsINC code: MMs02712669

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

S1(=O)(=O)N(c2ccccc2CC)C(=O)c2c1cccc2

InChI:

InChI=1/C15H13NO3S/c1-2-11-7-3-5-9-13(11)16-15(17)12-8-4-6-10-14(12)20(16,18)19/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8206 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -4.32602	SlogP: 2.59807	Reactive groups: 0

Topological Properties
Globularity: 0.145877	Sterimol/B1: 2.4082	Sterimol/B2: 3.62244	Sterimol/B3: 4.48679
Sterimol/B4: 6.91061	Sterimol/L: 14.0887

Surface and Volume Properties
Accessible surface: 471.523	Positive charged surface: 230.293	Negative charged surface: 241.23	Volume: 256.875
Hydrophobic surface: 369.378	Hydrophilic surface: 102.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.