MMsINC Database Search


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MMsINC code: MMs01567903

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N2C(CCCC2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H20N2O4S/c1-11-6-5-7-12(2)18(11)15(19)10-17-16(20)13-8-3-4-9-14(13)23(17,21)22/h3-4,8-9,11-12H,5-7,10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3771 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.30162	SlogP: 1.6206	Reactive groups: 0

Topological Properties
Globularity: 0.103654	Sterimol/B1: 2.27385	Sterimol/B2: 2.56564	Sterimol/B3: 5.2072
Sterimol/B4: 6.61533	Sterimol/L: 15.7198

Surface and Volume Properties
Accessible surface: 540.358	Positive charged surface: 317.075	Negative charged surface: 223.283	Volume: 298
Hydrophobic surface: 394.999	Hydrophilic surface: 145.359

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

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.