MMsINC Database Search


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MMsINC code: MMs00104083

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1ccccc1

InChI:

InChI=1/C14H13N3OS/c1-10-6-5-9-15-12(10)16-14(19)17-13(18)11-7-3-2-4-8-11/h2-9H,1H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.624 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -4.03195	SlogP: 2.51682	Reactive groups: 0

Topological Properties
Globularity: 0.00298528	Sterimol/B1: 1.98605	Sterimol/B2: 2.33477	Sterimol/B3: 2.51221
Sterimol/B4: 6.76308	Sterimol/L: 16.1352

Surface and Volume Properties
Accessible surface: 493.902	Positive charged surface: 277.854	Negative charged surface: 216.048	Volume: 253.5
Hydrophobic surface: 384.867	Hydrophilic surface: 109.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.