MMsINC Database Search


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MMsINC code: MMs00082046

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cccc1C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C15H18N2O3S2/c1-3-17(4-2)22(19,20)13-9-7-12(8-10-13)16-15(18)14-6-5-11-21-14/h5-11H,3-4H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2668 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.72952	SlogP: 3.0309	Reactive groups: 0

Topological Properties
Globularity: 0.0535732	Sterimol/B1: 2.57005	Sterimol/B2: 2.90299	Sterimol/B3: 4.85715
Sterimol/B4: 6.51453	Sterimol/L: 17.5486

Surface and Volume Properties
Accessible surface: 556.834	Positive charged surface: 289.275	Negative charged surface: 267.559	Volume: 303.875
Hydrophobic surface: 421.152	Hydrophilic surface: 135.682

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.