MMsINC Database Search


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MMsINC code: MMs00175274

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H28N2O3S/c1-12(2)19-18(21)16-6-8-20(9-7-16)24(22,23)17-14(4)10-13(3)11-15(17)5/h10-12,16H,6-9H2,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9876 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.22915	SlogP: 2.53716	Reactive groups: 0

Topological Properties
Globularity: 0.0661402	Sterimol/B1: 2.54114	Sterimol/B2: 4.02779	Sterimol/B3: 5.38551
Sterimol/B4: 5.7275	Sterimol/L: 18.2649

Surface and Volume Properties
Accessible surface: 606.552	Positive charged surface: 401.898	Negative charged surface: 204.655	Volume: 343.75
Hydrophobic surface: 490.43	Hydrophilic surface: 116.122

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.