MMsINC Database Search


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MMsINC code: MMs02521896

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC)CC)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O3S/c1-4-14(9-12(15)13-3)18(16,17)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8867 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.27214	SlogP: 0.75162	Reactive groups: 0

Topological Properties
Globularity: 0.0859788	Sterimol/B1: 2.38077	Sterimol/B2: 2.5488	Sterimol/B3: 5.36214
Sterimol/B4: 6.64876	Sterimol/L: 15.0397

Surface and Volume Properties
Accessible surface: 488.61	Positive charged surface: 318.121	Negative charged surface: 170.489	Volume: 255.5
Hydrophobic surface: 366.017	Hydrophilic surface: 122.593

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.