MMsINC Database Search


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MMsINC code: MMs01441642

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C20H25NO5S/c1-4-21(5-2)27(23,24)19-12-8-17(9-13-19)20(22)26-15-14-25-18-10-6-16(3)7-11-18/h6-13H,4-5,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2491 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.65323	SlogP: 3.26132	Reactive groups: 0

Topological Properties
Globularity: 0.0351159	Sterimol/B1: 2.54754	Sterimol/B2: 2.65935	Sterimol/B3: 5.00149
Sterimol/B4: 8.00555	Sterimol/L: 20.323

Surface and Volume Properties
Accessible surface: 684.957	Positive charged surface: 421.603	Negative charged surface: 263.354	Volume: 374.375
Hydrophobic surface: 549.428	Hydrophilic surface: 135.529

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.