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MMsINC code: MMs00905324

Type: Neutral
Formula: C₁₄H₁₄N₃S+

SMILES:

S(Cc1ccc(cc1)C)c1[nH+]c2c([nH]1)ccnc2

InChI:

InChI=1/C14H13N3S/c1-10-2-4-11(5-3-10)9-18-14-16-12-6-7-15-8-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7816 kcal/mol

Physical Properties
Molecular Weight: 256.353 g/mol	logS: -4.38701	SlogP: 3.24412	Reactive groups: 0

Topological Properties
Globularity: 0.0148027	Sterimol/B1: 2.57373	Sterimol/B2: 3.46411	Sterimol/B3: 3.83327
Sterimol/B4: 4.13961	Sterimol/L: 16.8999

Surface and Volume Properties
Accessible surface: 506.756	Positive charged surface: 336.313	Negative charged surface: 170.444	Volume: 250.25
Hydrophobic surface: 352.135	Hydrophilic surface: 154.621

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

MMs00905325
CHEMDIV-ZINC03030902