MMsINC Database Search


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MMsINC code: MMs01613305

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H26N2O3S/c1-12(2)6-7-13(3)17-16(19)14-8-10-15(11-9-14)22(20,21)18(4)5/h8-13H,6-7H2,1-5H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3067 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.84642	SlogP: 2.4914	Reactive groups: 0

Topological Properties
Globularity: 0.0669673	Sterimol/B1: 3.65834	Sterimol/B2: 4.03042	Sterimol/B3: 4.11912
Sterimol/B4: 5.76439	Sterimol/L: 17.6927

Surface and Volume Properties
Accessible surface: 604.323	Positive charged surface: 409.827	Negative charged surface: 194.497	Volume: 321.5
Hydrophobic surface: 454.712	Hydrophilic surface: 149.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.