MMsINC Database Search


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MMsINC code: MMs00428038

Type: Neutral
Formula: C₁₆H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(C(=O)N2CCOCC2)C1C)c1ccc(OC)cc1

InChI:

InChI=1/C16H23N3O5S/c1-13-18(16(20)17-9-11-24-12-10-17)7-8-19(13)25(21,22)15-5-3-14(23-2)4-6-15/h3-6,13H,7-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.107 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -1.79889	SlogP: 0.7997	Reactive groups: 0

Topological Properties
Globularity: 0.0912999	Sterimol/B1: 3.56993	Sterimol/B2: 3.90288	Sterimol/B3: 4.62915
Sterimol/B4: 5.75301	Sterimol/L: 16.0207

Surface and Volume Properties
Accessible surface: 571.194	Positive charged surface: 407.063	Negative charged surface: 164.131	Volume: 326.75
Hydrophobic surface: 442.533	Hydrophilic surface: 128.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.