MMsINC Database Search


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MMsINC code: MMs02645084

Type: Ionized
Formula: C₁₆H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](C)C)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O2S/c1-13-6-8-15(9-7-13)22(20,21)18-12-16(19(2)3)14-5-4-10-17-11-14/h4-11,16,18H,12H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1153 kcal/mol

Physical Properties
Molecular Weight: 320.437 g/mol	logS: -2.08004	SlogP: 0.64962	Reactive groups: 0

Topological Properties
Globularity: 0.153444	Sterimol/B1: 3.64188	Sterimol/B2: 3.75456	Sterimol/B3: 4.6538
Sterimol/B4: 6.63164	Sterimol/L: 15.2621

Surface and Volume Properties
Accessible surface: 559.699	Positive charged surface: 386.314	Negative charged surface: 173.385	Volume: 312.625
Hydrophobic surface: 436.311	Hydrophilic surface: 123.388

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

MMs02645083
PUBCHEM-ZINC00245644