MMsINC Database Search


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MMsINC code: MMs01121563

Type: Neutral
Formula: C₁₈H₁₆N₃S+

SMILES:

s1cccc1-c1[nH+]c2n(C=CC=C2)c1NCc1ccccc1

InChI:

InChI=1/C18H15N3S/c1-2-7-14(8-3-1)13-19-18-17(15-9-6-12-22-15)20-16-10-4-5-11-21(16)18/h1-12,19H,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5222 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.48468	SlogP: 4.4067	Reactive groups: 0

Topological Properties
Globularity: 0.0784941	Sterimol/B1: 3.61349	Sterimol/B2: 3.83676	Sterimol/B3: 5.31947
Sterimol/B4: 7.62073	Sterimol/L: 14.6587

Surface and Volume Properties
Accessible surface: 557.112	Positive charged surface: 321.032	Negative charged surface: 236.08	Volume: 301
Hydrophobic surface: 492.706	Hydrophilic surface: 64.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01121564
COMGENEX-ZINC00319578