MMsINC Database Search


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MMsINC code: MMs00141761

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)N1CCCC1

InChI:

InChI=1/C16H24N2O3S/c1-13(2)17-22(20,21)15-8-5-14(6-9-15)7-10-16(19)18-11-3-4-12-18/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2952 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.41319	SlogP: 1.92827	Reactive groups: 0

Topological Properties
Globularity: 0.0476124	Sterimol/B1: 2.9049	Sterimol/B2: 3.46752	Sterimol/B3: 4.52388
Sterimol/B4: 5.1871	Sterimol/L: 18.4428

Surface and Volume Properties
Accessible surface: 585.237	Positive charged surface: 393.061	Negative charged surface: 192.177	Volume: 313.75
Hydrophobic surface: 434.225	Hydrophilic surface: 151.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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.