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MMsINC code: MMs01871845

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccc(OC)cc1)CCN1CCNCC1

InChI:

InChI=1/C14H22N2O3S/c1-19-14-4-2-13(3-5-14)12-20(17,18)11-10-16-8-6-15-7-9-16/h2-5,15H,6-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5911 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -1.33366	SlogP: 0.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0431648	Sterimol/B1: 2.60396	Sterimol/B2: 3.23843	Sterimol/B3: 4.34976
Sterimol/B4: 4.44431	Sterimol/L: 18.5733

Surface and Volume Properties
Accessible surface: 554.385	Positive charged surface: 425.339	Negative charged surface: 129.045	Volume: 283.125
Hydrophobic surface: 459.082	Hydrophilic surface: 95.303

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

MMs01871846
IBS-ZINC03882663