MMsINC Database Search


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MMsINC code: MMs00824686

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(CC(=O)N1CCCC1)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C14H15N3O2S/c18-12(17-7-3-4-8-17)9-20-14-15-11-6-2-1-5-10(11)13(19)16-14/h1-2,5-6H,3-4,7-9H2,(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.64 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.85825	SlogP: 1.7731	Reactive groups: 0

Topological Properties
Globularity: 0.0158976	Sterimol/B1: 2.62544	Sterimol/B2: 3.04273	Sterimol/B3: 3.28367
Sterimol/B4: 6.34482	Sterimol/L: 15.7174

Surface and Volume Properties
Accessible surface: 516.979	Positive charged surface: 328.279	Negative charged surface: 188.7	Volume: 261.875
Hydrophobic surface: 365.408	Hydrophilic surface: 151.571

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.