MMsINC Database Search


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MMsINC code: MMs01630001

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCCC(C)C

InChI:

InChI=1/C18H28N2O3S/c1-14(2)9-10-19-18(21)16-8-7-15(3)17(13-16)24(22,23)20-11-5-4-6-12-20/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9147 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.91861	SlogP: 2.94552	Reactive groups: 0

Topological Properties
Globularity: 0.0409583	Sterimol/B1: 2.54773	Sterimol/B2: 3.87106	Sterimol/B3: 4.00446
Sterimol/B4: 7.10066	Sterimol/L: 19.3159

Surface and Volume Properties
Accessible surface: 619.624	Positive charged surface: 411.265	Negative charged surface: 208.359	Volume: 343.875
Hydrophobic surface: 484.89	Hydrophilic surface: 134.734

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.