MMsINC Database Search


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MMsINC code: MMs03178749

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NC1CC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C13H18N2O4S/c1-9(13(16)14-10-3-4-10)15-20(17,18)12-7-5-11(19-2)6-8-12/h5-10,15H,3-4H2,1-2H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1426 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.3254	SlogP: 0.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0652759	Sterimol/B1: 2.48055	Sterimol/B2: 4.14231	Sterimol/B3: 4.93308
Sterimol/B4: 5.82628	Sterimol/L: 15.8501

Surface and Volume Properties
Accessible surface: 527.25	Positive charged surface: 326.814	Negative charged surface: 200.436	Volume: 270.375
Hydrophobic surface: 338.107	Hydrophilic surface: 189.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.