MMsINC Database Search


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MMsINC code: MMs03239249

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3387 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.57265	SlogP: 2.3709	Reactive groups: 0

Topological Properties
Globularity: 0.0301512	Sterimol/B1: 2.38561	Sterimol/B2: 2.87724	Sterimol/B3: 3.25675
Sterimol/B4: 7.28594	Sterimol/L: 16.0686

Surface and Volume Properties
Accessible surface: 510.309	Positive charged surface: 365.545	Negative charged surface: 144.764	Volume: 257.875
Hydrophobic surface: 408.948	Hydrophilic surface: 101.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs03239250
PUBCHEM-ZINC05319254