MMsINC Database Search


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MMsINC code: MMs00174875

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C18H28N2O3S/c1-14(2)19-24(22,23)17-7-4-16(5-8-17)6-9-18(21)20-12-10-15(3)11-13-20/h4-5,7-8,14-15,19H,6,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8457 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.13018	SlogP: 2.56437	Reactive groups: 0

Topological Properties
Globularity: 0.0533598	Sterimol/B1: 2.4654	Sterimol/B2: 3.09996	Sterimol/B3: 5.24257
Sterimol/B4: 5.86047	Sterimol/L: 19.364

Surface and Volume Properties
Accessible surface: 642.286	Positive charged surface: 430.716	Negative charged surface: 211.571	Volume: 346.375
Hydrophobic surface: 470.696	Hydrophilic surface: 171.59

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.