MMsINC Database Search


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MMsINC code: MMs01244719

Type: Neutral
Formula: C₁₄H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NCCCC)cc1

InChI:

InChI=1/C14H24N2O2S/c1-3-5-11-15-13-7-9-14(10-8-13)19(17,18)16-12-6-4-2/h7-10,15-16H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.56971 kcal/mol

Physical Properties
Molecular Weight: 284.424 g/mol	logS: -3.10772	SlogP: 2.977	Reactive groups: 0

Topological Properties
Globularity: 0.0462214	Sterimol/B1: 3.23253	Sterimol/B2: 3.57572	Sterimol/B3: 4.14979
Sterimol/B4: 7.26976	Sterimol/L: 17.7582

Surface and Volume Properties
Accessible surface: 579.032	Positive charged surface: 395.148	Negative charged surface: 183.883	Volume: 286.625
Hydrophobic surface: 429.903	Hydrophilic surface: 149.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.