MMsINC Database Search


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MMsINC code: MMs02312613

Type: Neutral
Formula: C₁₆H₁₅N₂S+

SMILES:

S(Cc1ccccc1)c1[nH+]c(c[nH]1)-c1ccccc1

InChI:

InChI=1/C16H14N2S/c1-3-7-13(8-4-1)12-19-16-17-11-15(18-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3674 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -5.75093	SlogP: 4.0545	Reactive groups: 0

Topological Properties
Globularity: 0.0125182	Sterimol/B1: 2.62796	Sterimol/B2: 3.36865	Sterimol/B3: 3.79416
Sterimol/B4: 5.13101	Sterimol/L: 17.3248

Surface and Volume Properties
Accessible surface: 530.968	Positive charged surface: 319.01	Negative charged surface: 211.959	Volume: 268.5
Hydrophobic surface: 418.022	Hydrophilic surface: 112.946

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

MMs02312614
NCID-ZINC01677627