MMsINC Database Search


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MMsINC code: MMs01627239

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(CC(=O)Nc1cc(ccc1C)C(OC)=O)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O5S/c1-13-4-5-14(20(25)27-3)10-17(13)22-19(24)12-28-11-18(23)21-15-6-8-16(26-2)9-7-15/h4-10H,11-12H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.629 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -5.16786	SlogP: 3.10062	Reactive groups: 0

Topological Properties
Globularity: 0.0145718	Sterimol/B1: 1.97307	Sterimol/B2: 3.16078	Sterimol/B3: 3.52652
Sterimol/B4: 9.75309	Sterimol/L: 21.9953

Surface and Volume Properties
Accessible surface: 716.694	Positive charged surface: 489.086	Negative charged surface: 227.608	Volume: 375.125
Hydrophobic surface: 559.604	Hydrophilic surface: 157.09

Pharmacophoric Properties
Hydrogen bond donors: 2	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.