MMsINC Database Search


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MMsINC code: MMs01452186

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC1CCCCC1)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C16H24N2O3S/c1-13(19)17-11-15-7-9-16(10-8-15)22(20,21)18-12-14-5-3-2-4-6-14/h7-10,14,18H,2-6,11-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.94653 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.55072	SlogP: 2.4477	Reactive groups: 0

Topological Properties
Globularity: 0.0677898	Sterimol/B1: 3.55267	Sterimol/B2: 3.56752	Sterimol/B3: 4.20757
Sterimol/B4: 5.99012	Sterimol/L: 18.475

Surface and Volume Properties
Accessible surface: 593.503	Positive charged surface: 384.21	Negative charged surface: 209.293	Volume: 309.5
Hydrophobic surface: 457.822	Hydrophilic surface: 135.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.