MMsINC Database Search


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MMsINC code: MMs01420427

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COC(=O)c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C21H24N2O5S/c1-15-11-16(2)13-17(12-15)21(25)28-14-20(24)22-18-5-7-19(8-6-18)29(26,27)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9036 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -5.17682	SlogP: 2.88344	Reactive groups: 0

Topological Properties
Globularity: 0.0306239	Sterimol/B1: 2.0435	Sterimol/B2: 4.01646	Sterimol/B3: 4.63853
Sterimol/B4: 7.53001	Sterimol/L: 22.073

Surface and Volume Properties
Accessible surface: 715.754	Positive charged surface: 445.326	Negative charged surface: 270.428	Volume: 383
Hydrophobic surface: 575.114	Hydrophilic surface: 140.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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.