MMsINC Database Search


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MMsINC code: MMs01593012

Type: Neutral
Formula: C₁₅H₁₅NO₃S₂

SMILES:

s1cccc1\C=C\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C15H15NO3S2/c1-16(2)21(18,19)14-8-5-12(6-9-14)15(17)10-7-13-4-3-11-20-13/h3-11H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1625 kcal/mol

Physical Properties
Molecular Weight: 321.421 g/mol	logS: -3.68374	SlogP: 2.8945	Reactive groups: 1

Topological Properties
Globularity: 0.0351903	Sterimol/B1: 2.3741	Sterimol/B2: 2.92547	Sterimol/B3: 4.48113
Sterimol/B4: 6.5846	Sterimol/L: 17.6156

Surface and Volume Properties
Accessible surface: 551.258	Positive charged surface: 285.265	Negative charged surface: 265.993	Volume: 287.375
Hydrophobic surface: 459.818	Hydrophilic surface: 91.44

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.