MMsINC Database Search


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MMsINC code: MMs03435417

Type: Neutral
Formula: C₁₇H₁₇N₂OS+

SMILES:

S(CCC)c1ccc2[n+](cc([nH]2)-c2ccc(cc2)C=O)c1

InChI:

InChI=1/C17H16N2OS/c1-2-9-21-15-7-8-17-18-16(11-19(17)10-15)14-5-3-13(12-20)4-6-14/h3-8,10-12H,2,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3072 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -5.53457	SlogP: 3.735	Reactive groups: 1

Topological Properties
Globularity: 0.00492041	Sterimol/B1: 2.37552	Sterimol/B2: 2.37687	Sterimol/B3: 3.7488
Sterimol/B4: 4.11434	Sterimol/L: 20.2018

Surface and Volume Properties
Accessible surface: 558.789	Positive charged surface: 364.35	Negative charged surface: 194.439	Volume: 292.5
Hydrophobic surface: 368.004	Hydrophilic surface: 190.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.