MMsINC Database Search


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MMsINC code: MMs00532636

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCCOC)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C13H18N2O4S/c1-19-7-6-15-20(17,18)12-4-2-10(3-5-12)11-8-13(16)14-9-11/h2-5,11,15H,6-9H2,1H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3749 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -1.47842	SlogP: 0.2148	Reactive groups: 0

Topological Properties
Globularity: 0.0891751	Sterimol/B1: 2.3218	Sterimol/B2: 3.15743	Sterimol/B3: 4.3448
Sterimol/B4: 7.01774	Sterimol/L: 16.3848

Surface and Volume Properties
Accessible surface: 527.658	Positive charged surface: 362.667	Negative charged surface: 164.991	Volume: 265.875
Hydrophobic surface: 354.574	Hydrophilic surface: 173.084

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.