MMsINC Database Search


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MMsINC code: MMs00382612

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(CC(=O)c1cc(OC)ccc1)c1nc2cccnc2n1C

InChI:

InChI=1/C16H15N3O2S/c1-19-15-13(7-4-8-17-15)18-16(19)22-10-14(20)11-5-3-6-12(9-11)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7444 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -5.45028	SlogP: 3.3111	Reactive groups: 0

Topological Properties
Globularity: 0.00569688	Sterimol/B1: 2.09108	Sterimol/B2: 2.37878	Sterimol/B3: 2.51247
Sterimol/B4: 7.46901	Sterimol/L: 19.002

Surface and Volume Properties
Accessible surface: 559.293	Positive charged surface: 384.739	Negative charged surface: 174.554	Volume: 291.625
Hydrophobic surface: 455.182	Hydrophilic surface: 104.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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.