MMsINC Database Search


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MMsINC code: MMs01003689

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

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

InChI:

InChI=1/C21H22N2O5S/c1-14(24)16-4-3-5-18(12-16)22-21(26)9-11-29(27,28)19-6-7-20-17(13-19)8-10-23(20)15(2)25/h3-7,12-13H,8-11H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8539 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -4.00352	SlogP: 2.60067	Reactive groups: 0

Topological Properties
Globularity: 0.0478205	Sterimol/B1: 2.4854	Sterimol/B2: 4.19372	Sterimol/B3: 4.1966
Sterimol/B4: 9.0609	Sterimol/L: 19.866

Surface and Volume Properties
Accessible surface: 694.069	Positive charged surface: 401.67	Negative charged surface: 292.399	Volume: 374.125
Hydrophobic surface: 518.318	Hydrophilic surface: 175.751

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.