MMsINC Database Search


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MMsINC code: MMs03439356

Type: Neutral
Formula: C₁₈H₁₈N₃O₂S+

SMILES:

S1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H17N3O2S/c1-23-14-5-2-12(3-6-14)18(22)19-13-4-7-16-15(10-13)20-17-11-24-9-8-21(16)17/h2-7,10H,8-9,11H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.608 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.64067	SlogP: 3.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0161479	Sterimol/B1: 2.49071	Sterimol/B2: 3.46476	Sterimol/B3: 3.48694
Sterimol/B4: 4.93169	Sterimol/L: 19.9242

Surface and Volume Properties
Accessible surface: 581.927	Positive charged surface: 399.519	Negative charged surface: 182.408	Volume: 314
Hydrophobic surface: 426.338	Hydrophilic surface: 155.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.