MMsINC Database Search


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MMsINC code: MMs01664016

Type: Neutral
Formula: C₁₆H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H23N3O5S/c1-4-24-16(21)19-11-9-18(10-12-19)15(20)13-5-7-14(8-6-13)25(22,23)17(2)3/h5-8H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5096 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -1.95803	SlogP: 0.8512	Reactive groups: 0

Topological Properties
Globularity: 0.048335	Sterimol/B1: 2.0017	Sterimol/B2: 3.75619	Sterimol/B3: 3.86148
Sterimol/B4: 8.06621	Sterimol/L: 18.3505

Surface and Volume Properties
Accessible surface: 620.073	Positive charged surface: 451.256	Negative charged surface: 168.817	Volume: 336.125
Hydrophobic surface: 469.967	Hydrophilic surface: 150.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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.