MMsINC Database Search


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MMsINC code: MMs01182210

Type: Neutral
Formula: C₁₆H₂₄N₂O₂S

SMILES:

S1C(C)C(=O)N(CCNC(C)C)C1c1ccccc1OC

InChI:

InChI=1/C16H24N2O2S/c1-11(2)17-9-10-18-15(19)12(3)21-16(18)13-7-5-6-8-14(13)20-4/h5-8,11-12,16-17H,9-10H2,1-4H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6946 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -3.24542	SlogP: 2.7512	Reactive groups: 0

Topological Properties
Globularity: 0.224003	Sterimol/B1: 2.16003	Sterimol/B2: 3.98953	Sterimol/B3: 5.98117
Sterimol/B4: 9.07727	Sterimol/L: 13.2843

Surface and Volume Properties
Accessible surface: 582.063	Positive charged surface: 396.353	Negative charged surface: 185.71	Volume: 310.625
Hydrophobic surface: 435.603	Hydrophilic surface: 146.46

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

MMs01182211
COMGENEX-ZINC06687763