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MMsINC code: MMs00653453

Type: Neutral
Formula: C₁₃H₁₅N₃O₃S

SMILES:

s1c(NC(=O)c2noc(c2)C)c(cc1CCC)C(=O)N

InChI:

InChI=1/C13H15N3O3S/c1-3-4-8-6-9(11(14)17)13(20-8)15-12(18)10-5-7(2)19-16-10/h5-6H,3-4H2,1-2H3,(H2,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9591 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -3.71504	SlogP: 2.34819	Reactive groups: 0

Topological Properties
Globularity: 0.0191758	Sterimol/B1: 2.35473	Sterimol/B2: 2.44639	Sterimol/B3: 3.24665
Sterimol/B4: 8.28689	Sterimol/L: 17.1304

Surface and Volume Properties
Accessible surface: 527.095	Positive charged surface: 307.583	Negative charged surface: 219.513	Volume: 260.875
Hydrophobic surface: 338.325	Hydrophilic surface: 188.77

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.