MMsINC Database Search


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MMsINC code: MMs03690654

Type: Neutral
Formula: C₁₇H₁₇N₂OS+

SMILES:

S(C)c1[n+](cc([nH]1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9964 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -5.75128	SlogP: 3.6889	Reactive groups: 0

Topological Properties
Globularity: 0.0321735	Sterimol/B1: 2.51471	Sterimol/B2: 3.84473	Sterimol/B3: 4.21004
Sterimol/B4: 7.24871	Sterimol/L: 17.3324

Surface and Volume Properties
Accessible surface: 552.191	Positive charged surface: 343.506	Negative charged surface: 208.685	Volume: 293.25
Hydrophobic surface: 478.099	Hydrophilic surface: 74.092

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.