MMsINC Database Search


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MMsINC code: MMs01677082

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C21H25N3O3S/c25-21(22-18-7-9-19(10-8-18)23-13-1-2-14-23)17-5-11-20(12-6-17)28(26,27)24-15-3-4-16-24/h5-12H,1-4,13-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.224 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.3006	SlogP: 3.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0348198	Sterimol/B1: 2.29079	Sterimol/B2: 3.76449	Sterimol/B3: 4.75817
Sterimol/B4: 6.33724	Sterimol/L: 20.6086

Surface and Volume Properties
Accessible surface: 665.689	Positive charged surface: 440.314	Negative charged surface: 225.374	Volume: 372.25
Hydrophobic surface: 556.507	Hydrophilic surface: 109.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.