MMsINC Database Search


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MMsINC code: MMs00141375

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C13H18N2O4S/c1-14-13(16)12-4-3-9-15(12)20(17,18)11-7-5-10(19-2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0544 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.07377	SlogP: 0.5943	Reactive groups: 0

Topological Properties
Globularity: 0.123482	Sterimol/B1: 2.11862	Sterimol/B2: 4.12863	Sterimol/B3: 4.30254
Sterimol/B4: 7.10126	Sterimol/L: 14.9705

Surface and Volume Properties
Accessible surface: 515.06	Positive charged surface: 371.133	Negative charged surface: 143.927	Volume: 269.625
Hydrophobic surface: 421.067	Hydrophilic surface: 93.993

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.