MMsINC Database Search


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MMsINC code: MMs00174623

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)c1ncccn1

InChI:

InChI=1/C14H15N3OS/c1-10-4-5-12(11(2)8-10)17-13(18)9-19-14-15-6-3-7-16-14/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9596 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -4.5417	SlogP: 2.82424	Reactive groups: 0

Topological Properties
Globularity: 0.0141901	Sterimol/B1: 2.52242	Sterimol/B2: 2.81378	Sterimol/B3: 3.15206
Sterimol/B4: 5.3932	Sterimol/L: 17.5193

Surface and Volume Properties
Accessible surface: 528.444	Positive charged surface: 339.456	Negative charged surface: 188.987	Volume: 262.125
Hydrophobic surface: 427.967	Hydrophilic surface: 100.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.