MMsINC Database Search


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MMsINC code: MMs00236541

Type: Neutral
Formula: C₁₄H₁₄N₃S+

SMILES:

S(CC)c1ncccc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C14H13N3S/c1-2-18-14-10(6-5-9-15-14)13-16-11-7-3-4-8-12(11)17-13/h3-9H,2H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.975 kcal/mol

Physical Properties
Molecular Weight: 256.353 g/mol	logS: -4.86758	SlogP: 3.156	Reactive groups: 0

Topological Properties
Globularity: 0.0327639	Sterimol/B1: 2.04745	Sterimol/B2: 2.38861	Sterimol/B3: 3.15767
Sterimol/B4: 8.91817	Sterimol/L: 13.9787

Surface and Volume Properties
Accessible surface: 488.533	Positive charged surface: 331.05	Negative charged surface: 157.484	Volume: 251
Hydrophobic surface: 381.353	Hydrophilic surface: 107.18

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

MMs00236542
ASINEX-ZINC01329111