MMsINC Database Search


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MMsINC code: MMs01441105

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COc2ccc(cc2)C(=O)CC)cc1

InChI:

InChI=1/C21H26N2O5S/c1-4-20(24)16-7-11-18(12-8-16)28-15-21(25)22-17-9-13-19(14-10-17)29(26,27)23(5-2)6-3/h7-14H,4-6,15H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5881 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.51371	SlogP: 3.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0248009	Sterimol/B1: 3.34358	Sterimol/B2: 3.40586	Sterimol/B3: 4.64793
Sterimol/B4: 4.92014	Sterimol/L: 23.4373

Surface and Volume Properties
Accessible surface: 717.308	Positive charged surface: 441.921	Negative charged surface: 275.386	Volume: 394.5
Hydrophobic surface: 514.732	Hydrophilic surface: 202.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.