MMsINC Database Search


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MMsINC code: MMs00514898

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H13N3O2S/c1-20-14(19)11-6-4-10(5-7-11)9-21-15-17-12-3-2-8-16-13(12)18-15/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9234 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -5.55627	SlogP: 3.3032	Reactive groups: 0

Topological Properties
Globularity: 0.0348374	Sterimol/B1: 2.37097	Sterimol/B2: 3.32256	Sterimol/B3: 3.55551
Sterimol/B4: 4.37825	Sterimol/L: 19.3259

Surface and Volume Properties
Accessible surface: 548.73	Positive charged surface: 351.595	Negative charged surface: 197.135	Volume: 273.25
Hydrophobic surface: 391.988	Hydrophilic surface: 156.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.