MMsINC Database Search


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MMsINC code: MMs02689157

Type: Neutral
Formula: C₁₂H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCC(=O)NC1CC1)c1ccc(OC)cc1

InChI:

InChI=1/C12H16N2O4S/c1-18-10-4-6-11(7-5-10)19(16,17)13-8-12(15)14-9-2-3-9/h4-7,9,13H,2-3,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1862 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -1.99819	SlogP: 0.2521	Reactive groups: 0

Topological Properties
Globularity: 0.06741	Sterimol/B1: 2.11458	Sterimol/B2: 3.61177	Sterimol/B3: 4.00592
Sterimol/B4: 8.0596	Sterimol/L: 15.7074

Surface and Volume Properties
Accessible surface: 527.585	Positive charged surface: 330.307	Negative charged surface: 197.279	Volume: 251.25
Hydrophobic surface: 336.205	Hydrophilic surface: 191.38

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

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.