MMsINC Database Search


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MMsINC code: MMs01952939

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S1(=O)(=O)CC2N(CC(=O)NC2C1)c1cc(ccc1OC)C

InChI:

InChI=1/C14H18N2O4S/c1-9-3-4-13(20-2)11(5-9)16-6-14(17)15-10-7-21(18,19)8-12(10)16/h3-5,10,12H,6-8H2,1-2H3,(H,15,17)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.81 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.41801	SlogP: 0.10542	Reactive groups: 0

Topological Properties
Globularity: 0.201123	Sterimol/B1: 2.03711	Sterimol/B2: 4.6569	Sterimol/B3: 4.8461
Sterimol/B4: 8.91212	Sterimol/L: 12.1066

Surface and Volume Properties
Accessible surface: 500.868	Positive charged surface: 311.188	Negative charged surface: 189.68	Volume: 270.625
Hydrophobic surface: 344.928	Hydrophilic surface: 155.94

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

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.