MMsINC Database Search


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MMsINC code: MMs00440485

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(CC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4725 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.8021	SlogP: 1.7951	Reactive groups: 0

Topological Properties
Globularity: 0.0148172	Sterimol/B1: 1.969	Sterimol/B2: 2.67318	Sterimol/B3: 2.80278
Sterimol/B4: 8.81522	Sterimol/L: 16.5321

Surface and Volume Properties
Accessible surface: 533.865	Positive charged surface: 335.361	Negative charged surface: 198.505	Volume: 268
Hydrophobic surface: 355.306	Hydrophilic surface: 178.559

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.