MMsINC Database Search


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MMsINC code: MMs01296795

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NC(CN1CCCC1)(C)C)c1ccccc1

InChI:

InChI=1/C14H22N2O2S/c1-14(2,12-16-10-6-7-11-16)15-19(17,18)13-8-4-3-5-9-13/h3-5,8-9,15H,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9009 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -2.32755	SlogP: 1.8393	Reactive groups: 0

Topological Properties
Globularity: 0.222693	Sterimol/B1: 2.00768	Sterimol/B2: 3.57669	Sterimol/B3: 4.96257
Sterimol/B4: 8.1943	Sterimol/L: 12.2571

Surface and Volume Properties
Accessible surface: 480.951	Positive charged surface: 313.646	Negative charged surface: 167.305	Volume: 271
Hydrophobic surface: 393.302	Hydrophilic surface: 87.649

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

MMs01296796
ENAMINE-ZINC03178786