MMsINC Database Search


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MMsINC code: MMs00443491

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C15H18N2O3S2/c1-10-7-5-6-8-12(10)16-15(18)13-9-14(11(2)21-13)22(19,20)17(3)4/h5-9H,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8543 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.54896	SlogP: 2.86754	Reactive groups: 0

Topological Properties
Globularity: 0.0556032	Sterimol/B1: 2.25855	Sterimol/B2: 3.13006	Sterimol/B3: 4.65731
Sterimol/B4: 6.4287	Sterimol/L: 17.0293

Surface and Volume Properties
Accessible surface: 554.613	Positive charged surface: 316.165	Negative charged surface: 238.449	Volume: 300.5
Hydrophobic surface: 467.937	Hydrophilic surface: 86.676

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.