MMsINC Database Search


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MMsINC code: MMs01377455

Type: Ionized
Formula: C₁₄H₂₃N₂O₂S+

SMILES:

s1cc(cc1)CC(=O)NCC([NH+]1CCOCC1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4516 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -2.06563	SlogP: 0.10047	Reactive groups: 0

Topological Properties
Globularity: 0.188157	Sterimol/B1: 2.62347	Sterimol/B2: 2.82087	Sterimol/B3: 4.67786
Sterimol/B4: 6.52113	Sterimol/L: 13.1541

Surface and Volume Properties
Accessible surface: 511.201	Positive charged surface: 361.366	Negative charged surface: 149.835	Volume: 282.875
Hydrophobic surface: 444.42	Hydrophilic surface: 66.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01377454
ENAMINE-ZINC03332201