MMsINC Database Search


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MMsINC code: MMs03612258

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCCOC)C)c1ccc(cc1)C)C

InChI:

InChI=1/C14H22N2O4S/c1-11-5-7-13(8-6-11)16(21(4,18)19)12(2)14(17)15-9-10-20-3/h5-8,12H,9-10H2,1-4H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3808 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -2.41478	SlogP: 0.91212	Reactive groups: 0

Topological Properties
Globularity: 0.123381	Sterimol/B1: 2.40397	Sterimol/B2: 3.40307	Sterimol/B3: 4.30547
Sterimol/B4: 9.11351	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 566.204	Positive charged surface: 390.977	Negative charged surface: 175.227	Volume: 294.625
Hydrophobic surface: 462.565	Hydrophilic surface: 103.639

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.