MMsINC Database Search


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MMsINC code: MMs02912662

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)C(CCC)C)cc1

InChI:

InChI=1/C18H28N2O3S/c1-4-5-15(3)18(21)19-16-6-8-17(9-7-16)24(22,23)20-12-10-14(2)11-13-20/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1452 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -4.21124	SlogP: 3.4819	Reactive groups: 0

Topological Properties
Globularity: 0.0724365	Sterimol/B1: 2.82294	Sterimol/B2: 4.90786	Sterimol/B3: 4.99755
Sterimol/B4: 5.35396	Sterimol/L: 18.2002

Surface and Volume Properties
Accessible surface: 622.844	Positive charged surface: 425.861	Negative charged surface: 196.984	Volume: 344.625
Hydrophobic surface: 468.965	Hydrophilic surface: 153.879

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.