MMsINC Database Search


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MMsINC code: MMs03589617

Type: Tautomer
Formula: C₁₅H₁₅N₃S

SMILES:

SCC(Cc1ccccc1)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,16,19H,8,10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6369 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -3.10568	SlogP: 3.16557	Reactive groups: 1

Topological Properties
Globularity: 0.151952	Sterimol/B1: 2.51803	Sterimol/B2: 3.55686	Sterimol/B3: 4.09873
Sterimol/B4: 9.60172	Sterimol/L: 12.3667

Surface and Volume Properties
Accessible surface: 499.462	Positive charged surface: 290.717	Negative charged surface: 208.745	Volume: 262.75
Hydrophobic surface: 405.889	Hydrophilic surface: 93.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03589616
PUBCHEM-ZINC06188324