MMsINC Database Search


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MMsINC code: MMs01151094

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S1CCN(C(=O)NCC(OCC)=O)C1c1ccccc1OCc1ccccc1

InChI:

InChI=1/C21H24N2O4S/c1-2-26-19(24)14-22-21(25)23-12-13-28-20(23)17-10-6-7-11-18(17)27-15-16-8-4-3-5-9-16/h3-11,20H,2,12-15H2,1H3,(H,22,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9582 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.84135	SlogP: 3.9476	Reactive groups: 1

Topological Properties
Globularity: 0.0467052	Sterimol/B1: 3.63511	Sterimol/B2: 4.41131	Sterimol/B3: 4.88388
Sterimol/B4: 6.2507	Sterimol/L: 21.1022

Surface and Volume Properties
Accessible surface: 694.072	Positive charged surface: 460.002	Negative charged surface: 234.07	Volume: 381.25
Hydrophobic surface: 566.85	Hydrophilic surface: 127.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.