MMsINC Database Search


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MMsINC code: MMs00168013

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-12(2)17-16(19)14-5-4-10-18(11-14)22(20,21)15-8-6-13(3)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2389 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.90821	SlogP: 1.92032	Reactive groups: 0

Topological Properties
Globularity: 0.140338	Sterimol/B1: 2.32107	Sterimol/B2: 3.04167	Sterimol/B3: 5.57957
Sterimol/B4: 8.50308	Sterimol/L: 15.0104

Surface and Volume Properties
Accessible surface: 568.552	Positive charged surface: 364.705	Negative charged surface: 203.847	Volume: 314.625
Hydrophobic surface: 440.317	Hydrophilic surface: 128.235

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.