MMsINC Database Search


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MMsINC code: MMs01003685

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(OCC)cc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C21H24N2O5S/c1-3-28-18-6-4-17(5-7-18)22-21(25)11-13-29(26,27)19-8-9-20-16(14-19)10-12-23(20)15(2)24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7835 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.06884	SlogP: 2.79677	Reactive groups: 0

Topological Properties
Globularity: 0.0379125	Sterimol/B1: 2.50772	Sterimol/B2: 3.95713	Sterimol/B3: 4.34821
Sterimol/B4: 7.55671	Sterimol/L: 22.9995

Surface and Volume Properties
Accessible surface: 713.643	Positive charged surface: 445.844	Negative charged surface: 267.799	Volume: 382.375
Hydrophobic surface: 548.126	Hydrophilic surface: 165.517

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.