MMsINC Database Search


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MMsINC code: MMs01413456

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

InChI=1/C21H24N2O5S/c1-22(15-17-8-3-2-4-9-17)20(24)16-28-21(25)18-10-7-11-19(14-18)29(26,27)23-12-5-6-13-23/h2-4,7-11,14H,5-6,12-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.676 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.06703	SlogP: 2.5529	Reactive groups: 0

Topological Properties
Globularity: 0.0846888	Sterimol/B1: 2.04479	Sterimol/B2: 2.55286	Sterimol/B3: 6.99743
Sterimol/B4: 7.1677	Sterimol/L: 18.749

Surface and Volume Properties
Accessible surface: 699.25	Positive charged surface: 443.797	Negative charged surface: 255.453	Volume: 384.625
Hydrophobic surface: 568.175	Hydrophilic surface: 131.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.