MMsINC Database Search


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MMsINC code: MMs02250709

Type: Neutral
Formula: C₁₅H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1C2C(CCCC2)CCC1)c1ccc(N)cc1

InChI:

InChI=1/C15H22N2O2S/c16-13-7-9-14(10-8-13)20(18,19)17-11-3-5-12-4-1-2-6-15(12)17/h7-10,12,15H,1-6,11,16H2/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5622 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -2.9174	SlogP: 2.6121	Reactive groups: 0

Topological Properties
Globularity: 0.101347	Sterimol/B1: 3.13309	Sterimol/B2: 4.10257	Sterimol/B3: 4.33626
Sterimol/B4: 5.90265	Sterimol/L: 13.7197

Surface and Volume Properties
Accessible surface: 492.188	Positive charged surface: 340.162	Negative charged surface: 152.026	Volume: 276.875
Hydrophobic surface: 382.614	Hydrophilic surface: 109.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.