MMsINC Database Search


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MMsINC code: MMs00538143

Type: Ionized
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)([O-])CCC[n+]1c2cc(ccc2n(CC)c1C)C#N

InChI:

InChI=1/C14H17N3O3S/c1-3-16-11(2)17(7-4-8-21(18,19)20)14-9-12(10-15)5-6-13(14)16/h5-6,9H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.059 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -2.53248	SlogP: 1.5969	Reactive groups: 0

Topological Properties
Globularity: 0.0866888	Sterimol/B1: 2.85653	Sterimol/B2: 2.89125	Sterimol/B3: 3.93568
Sterimol/B4: 9.68845	Sterimol/L: 14.4106

Surface and Volume Properties
Accessible surface: 527.643	Positive charged surface: 282.842	Negative charged surface: 244.801	Volume: 279.5
Hydrophobic surface: 283.253	Hydrophilic surface: 244.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs00538142
CHEMBLOCK-ZINC03619634