MMsINC Database Search


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MMsINC code: MMs01504338

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2792 kcal/mol

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

Topological Properties
Globularity: 0.127001	Sterimol/B1: 2.26643	Sterimol/B2: 4.41043	Sterimol/B3: 4.60166
Sterimol/B4: 7.57082	Sterimol/L: 15.6892

Surface and Volume Properties
Accessible surface: 592.107	Positive charged surface: 390.919	Negative charged surface: 201.188	Volume: 344.125
Hydrophobic surface: 426.466	Hydrophilic surface: 165.641

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.