MMsINC Database Search


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MMsINC code: MMs00112234

Type: Tautomer
Formula: C₁₄H₁₅N₃O₂S

SMILES:

s1c(C(=O)Nc2ccccc2C)c(C)c(C(=O)N)c1N

InChI:

InChI=1/C14H15N3O2S/c1-7-5-3-4-6-9(7)17-14(19)11-8(2)10(12(15)18)13(16)20-11/h3-6H,16H2,1-2H3,(H2,15,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4017 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.76674	SlogP: 2.29834	Reactive groups: 0

Topological Properties
Globularity: 0.0287768	Sterimol/B1: 2.45777	Sterimol/B2: 2.86773	Sterimol/B3: 3.22424
Sterimol/B4: 6.67524	Sterimol/L: 15.2261

Surface and Volume Properties
Accessible surface: 508.294	Positive charged surface: 289.523	Negative charged surface: 218.771	Volume: 262.75
Hydrophobic surface: 336.148	Hydrophilic surface: 172.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00112233
ASINEX-ZINC00296294