MMsINC Database Search


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MMsINC code: MMs03474842

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C13H18N2O4S/c1-4-14-13(17)9-15(20(3,18)19)12-7-5-6-11(8-12)10(2)16/h5-8H,4,9H2,1-3H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7251 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.11049	SlogP: 0.7913	Reactive groups: 0

Topological Properties
Globularity: 0.125424	Sterimol/B1: 2.70683	Sterimol/B2: 3.27392	Sterimol/B3: 4.51067
Sterimol/B4: 6.86903	Sterimol/L: 15.1816

Surface and Volume Properties
Accessible surface: 515.569	Positive charged surface: 302.979	Negative charged surface: 212.59	Volume: 272.25
Hydrophobic surface: 352.49	Hydrophilic surface: 163.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.