MMsINC Database Search


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MMsINC code: MMs02059689

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O5S/c1-3-23-16(20)15(19)17-11-13-5-4-10-18(13)24(21,22)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4778 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.23269	SlogP: 0.82742	Reactive groups: 0

Topological Properties
Globularity: 0.0707952	Sterimol/B1: 3.18843	Sterimol/B2: 4.53437	Sterimol/B3: 4.80207
Sterimol/B4: 8.11107	Sterimol/L: 16.1036

Surface and Volume Properties
Accessible surface: 606.686	Positive charged surface: 385.944	Negative charged surface: 220.742	Volume: 323.25
Hydrophobic surface: 437.576	Hydrophilic surface: 169.11

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.