MMsINC Database Search


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MMsINC code: MMs00976336

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(OC)ccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H22N2O5S/c1-14(23)22-10-8-15-12-18(6-7-19(15)22)28(25,26)11-9-20(24)21-16-4-3-5-17(13-16)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0816 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -3.74163	SlogP: 2.40667	Reactive groups: 0

Topological Properties
Globularity: 0.0462267	Sterimol/B1: 2.33291	Sterimol/B2: 3.18267	Sterimol/B3: 5.05152
Sterimol/B4: 7.01543	Sterimol/L: 22.0581

Surface and Volume Properties
Accessible surface: 670.218	Positive charged surface: 427.265	Negative charged surface: 242.953	Volume: 365.375
Hydrophobic surface: 526.429	Hydrophilic surface: 143.789

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.