MMsINC Database Search


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MMsINC code: MMs02955194

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)N)c1ccc(OC)cc1

InChI:

InChI=1/C13H18N2O4S/c1-19-11-4-6-12(7-5-11)20(17,18)15-8-2-3-10(9-15)13(14)16/h4-7,10H,2-3,8-9H2,1H3,(H2,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1483 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -1.93624	SlogP: 0.5812	Reactive groups: 0

Topological Properties
Globularity: 0.201267	Sterimol/B1: 3.28284	Sterimol/B2: 3.60653	Sterimol/B3: 5.59998
Sterimol/B4: 6.16627	Sterimol/L: 13.3771

Surface and Volume Properties
Accessible surface: 494.547	Positive charged surface: 328.462	Negative charged surface: 166.085	Volume: 265.625
Hydrophobic surface: 328.383	Hydrophilic surface: 166.164

Pharmacophoric Properties
Hydrogen bond donors: 1	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.