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MMsINC code: MMs01120964

Type: Neutral
Formula: C₁₃H₁₅N₃O₃S

SMILES:

S1c2c(NC(=O)C1CC(=O)NNC(=O)CC)cccc2

InChI:

InChI=1/C13H15N3O3S/c1-2-11(17)15-16-12(18)7-10-13(19)14-8-5-3-4-6-9(8)20-10/h3-6,10H,2,7H2,1H3,(H,14,19)(H,15,17)(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5427 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -3.30532	SlogP: 1.0469	Reactive groups: 0

Topological Properties
Globularity: 0.0628166	Sterimol/B1: 2.65123	Sterimol/B2: 4.28849	Sterimol/B3: 4.66382
Sterimol/B4: 6.14934	Sterimol/L: 15.5882

Surface and Volume Properties
Accessible surface: 517.774	Positive charged surface: 305.9	Negative charged surface: 211.875	Volume: 259.375
Hydrophobic surface: 304.006	Hydrophilic surface: 213.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.