MMsINC Database Search


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MMsINC code: MMs02525635

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC(=O)NCCCC)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O4S/c1-3-4-11-19-18(21)13-16(17-6-5-12-24-17)20-25(22,23)15-9-7-14(2)8-10-15/h5-10,12,16,20H,3-4,11,13H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8724 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.31494	SlogP: 3.00952	Reactive groups: 0

Topological Properties
Globularity: 0.0498394	Sterimol/B1: 3.73855	Sterimol/B2: 3.75073	Sterimol/B3: 4.58613
Sterimol/B4: 5.22028	Sterimol/L: 19.6851

Surface and Volume Properties
Accessible surface: 631.573	Positive charged surface: 408.488	Negative charged surface: 223.085	Volume: 346.75
Hydrophobic surface: 492.312	Hydrophilic surface: 139.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.