MMsINC Database Search


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MMsINC code: MMs00519496

Type: Neutral
Formula: C₁₀H₁₃N₃O₂S

SMILES:

S=C(Nc1nccc(c1)C)NC(OCC)=O

InChI:

InChI=1/C10H13N3O2S/c1-3-15-10(14)13-9(16)12-8-6-7(2)4-5-11-8/h4-6H,3H2,1-2H3,(H2,11,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7969 kcal/mol

Physical Properties
Molecular Weight: 239.299 g/mol	logS: -2.98153	SlogP: 1.83292	Reactive groups: 0

Topological Properties
Globularity: 0.00925715	Sterimol/B1: 2.52993	Sterimol/B2: 2.54663	Sterimol/B3: 2.93421
Sterimol/B4: 4.9389	Sterimol/L: 16.6534

Surface and Volume Properties
Accessible surface: 467.314	Positive charged surface: 315.677	Negative charged surface: 151.637	Volume: 218.625
Hydrophobic surface: 299.801	Hydrophilic surface: 167.513

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.