MMsINC Database Search


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MMsINC code: MMs01692876

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C16H24N2O3S/c1-18(2)22(20,21)15-11-9-13(10-12-15)16(19)17-14-7-5-3-4-6-8-14/h9-12,14H,3-8H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4856 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.43093	SlogP: 2.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0647187	Sterimol/B1: 2.30199	Sterimol/B2: 2.41033	Sterimol/B3: 5.05897
Sterimol/B4: 5.35852	Sterimol/L: 16.8636

Surface and Volume Properties
Accessible surface: 570.551	Positive charged surface: 396.181	Negative charged surface: 174.37	Volume: 308
Hydrophobic surface: 480.477	Hydrophilic surface: 90.074

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.