MMsINC Database Search


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MMsINC code: MMs01500515

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCCc1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9963 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.21434	SlogP: 3.12517	Reactive groups: 0

Topological Properties
Globularity: 0.0372687	Sterimol/B1: 2.52174	Sterimol/B2: 3.10137	Sterimol/B3: 5.11213
Sterimol/B4: 7.51454	Sterimol/L: 22.0084

Surface and Volume Properties
Accessible surface: 676.872	Positive charged surface: 432.209	Negative charged surface: 244.663	Volume: 374.25
Hydrophobic surface: 535.259	Hydrophilic surface: 141.613

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.