MMsINC Database Search


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MMsINC code: MMs01129953

Type: Neutral
Formula: C₁₆H₁₈N₃O₃S+

SMILES:

S(CC(=O)c1ccc(OC)cc1)c1[nH+]cc(n1CCC#N)CO

InChI:

InChI=1/C16H17N3O3S/c1-22-14-5-3-12(4-6-14)15(21)11-23-16-18-9-13(10-20)19(16)8-2-7-17/h3-6,9,20H,2,8,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9869 kcal/mol

Physical Properties
Molecular Weight: 332.404 g/mol	logS: -3.81472	SlogP: 2.22458	Reactive groups: 0

Topological Properties
Globularity: 0.0598872	Sterimol/B1: 3.13812	Sterimol/B2: 3.1735	Sterimol/B3: 4.82725
Sterimol/B4: 7.30269	Sterimol/L: 17.3995

Surface and Volume Properties
Accessible surface: 605.187	Positive charged surface: 414.734	Negative charged surface: 190.454	Volume: 314.375
Hydrophobic surface: 338.653	Hydrophilic surface: 266.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

MMs01129954
COMGENEX-ZINC04158321