MMsINC Database Search


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MMsINC code: MMs01712142

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C16H24N2O3S/c1-13(19)17-12-14-8-10-16(11-9-14)22(20,21)18(2)15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7724 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.92307	SlogP: 2.5423	Reactive groups: 0

Topological Properties
Globularity: 0.0637119	Sterimol/B1: 3.60506	Sterimol/B2: 3.80889	Sterimol/B3: 4.01666
Sterimol/B4: 5.4335	Sterimol/L: 17.789

Surface and Volume Properties
Accessible surface: 577.193	Positive charged surface: 380.813	Negative charged surface: 196.38	Volume: 312.625
Hydrophobic surface: 460.179	Hydrophilic surface: 117.014

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.