MMsINC Database Search


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MMsINC code: MMs00079207

Type: Neutral
Formula: C₁₈H₁₆N₃S+

SMILES:

S(Cc1[nH+]c2n(c1)C=CC=C2C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H15N3S/c1-13-5-4-10-21-11-15(20-18(13)21)12-22-16-8-2-6-14-7-3-9-19-17(14)16/h2-11H,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3463 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.13904	SlogP: 4.2967	Reactive groups: 0

Topological Properties
Globularity: 0.0173052	Sterimol/B1: 2.79986	Sterimol/B2: 3.07702	Sterimol/B3: 3.10793
Sterimol/B4: 6.87536	Sterimol/L: 15.7848

Surface and Volume Properties
Accessible surface: 541.705	Positive charged surface: 353.208	Negative charged surface: 183.315	Volume: 301.375
Hydrophobic surface: 437.25	Hydrophilic surface: 104.455

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

MMs00079208
ASINEX-ZINC00125968