MMsINC Database Search


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MMsINC code: MMs01443788

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)CC(=O)N)c1ccccc1

InChI:

InChI=1/C12H18N2O3S/c1-2-3-9-14(10-12(13)15)18(16,17)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5721 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.6212	SlogP: 0.9627	Reactive groups: 0

Topological Properties
Globularity: 0.193667	Sterimol/B1: 2.51724	Sterimol/B2: 2.55733	Sterimol/B3: 5.35954
Sterimol/B4: 8.93284	Sterimol/L: 12.7596

Surface and Volume Properties
Accessible surface: 482.127	Positive charged surface: 293.507	Negative charged surface: 188.62	Volume: 253.125
Hydrophobic surface: 305.387	Hydrophilic surface: 176.74

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.