MMsINC Database Search


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MMsINC code: MMs01382815

Type: Ionized
Formula: C₁₆H₂₁N₂O₂S+

SMILES:

S(C)c1ccccc1C(=O)NCC([NH+](C)C)c1occc1

InChI:

InChI=1/C16H20N2O2S/c1-18(2)13(14-8-6-10-20-14)11-17-16(19)12-7-4-5-9-15(12)21-3/h4-10,13H,11H2,1-3H3,(H,17,19)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.765 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -3.94538	SlogP: 1.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0945877	Sterimol/B1: 2.12717	Sterimol/B2: 3.80123	Sterimol/B3: 5.90519
Sterimol/B4: 6.40405	Sterimol/L: 15.5606

Surface and Volume Properties
Accessible surface: 553.824	Positive charged surface: 362.818	Negative charged surface: 191.006	Volume: 306.125
Hydrophobic surface: 469.061	Hydrophilic surface: 84.763

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01382814
ENAMINE-ZINC03340448