MMsINC Database Search


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MMsINC code: MMs02322149

Type: Neutral
Formula: C₁₄H₁₅N₄S₂+

SMILES:

S(C)c1nc(SC)nc2[nH+]cn(c12)Cc1ccccc1

InChI:

InChI=1/C14H14N4S2/c1-19-13-11-12(16-14(17-13)20-2)15-9-18(11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3332 kcal/mol

Physical Properties
Molecular Weight: 303.434 g/mol	logS: -6.06526	SlogP: 3.0039	Reactive groups: 0

Topological Properties
Globularity: 0.0626042	Sterimol/B1: 2.56255	Sterimol/B2: 3.64797	Sterimol/B3: 3.64876
Sterimol/B4: 8.10332	Sterimol/L: 15.9724

Surface and Volume Properties
Accessible surface: 537.15	Positive charged surface: 331.668	Negative charged surface: 205.483	Volume: 285.875
Hydrophobic surface: 369.101	Hydrophilic surface: 168.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02322150
NCID-ZINC01689696