MMsINC Database Search


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MMsINC code: MMs01504336

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C18H28N2O3S/c1-13-10-14(2)12-20(11-13)24(22,23)16-8-6-15(7-9-16)17(21)19-18(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,19,21)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2609 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.58389	SlogP: 2.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0644987	Sterimol/B1: 2.47089	Sterimol/B2: 2.79888	Sterimol/B3: 5.78035
Sterimol/B4: 7.17212	Sterimol/L: 17.3029

Surface and Volume Properties
Accessible surface: 618.545	Positive charged surface: 401.244	Negative charged surface: 217.301	Volume: 345.375
Hydrophobic surface: 445.607	Hydrophilic surface: 172.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.