MMsINC Database Search


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MMsINC code: MMs00443543

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C15H18N2O3S2/c1-10-6-5-7-12(8-10)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)=61.4567 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.86241	SlogP: 2.86754	Reactive groups: 0

Topological Properties
Globularity: 0.0567764	Sterimol/B1: 2.96915	Sterimol/B2: 3.19323	Sterimol/B3: 4.80559
Sterimol/B4: 5.47592	Sterimol/L: 17.4265

Surface and Volume Properties
Accessible surface: 562.222	Positive charged surface: 324.752	Negative charged surface: 237.47	Volume: 302.75
Hydrophobic surface: 465.888	Hydrophilic surface: 96.334

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.