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MMsINC code: MMs01036710

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1nnc2cc(ccc12)C(=O)NCCc1ccc(OCC)cc1

InChI:

InChI=1/C17H17N3O2S/c1-2-22-14-6-3-12(4-7-14)9-10-18-17(21)13-5-8-16-15(11-13)19-20-23-16/h3-8,11H,2,9-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2814 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.24772	SlogP: 3.06247	Reactive groups: 0

Topological Properties
Globularity: 0.0320934	Sterimol/B1: 3.02385	Sterimol/B2: 3.32099	Sterimol/B3: 4.01384
Sterimol/B4: 4.42411	Sterimol/L: 20.8815

Surface and Volume Properties
Accessible surface: 591.998	Positive charged surface: 367.066	Negative charged surface: 224.932	Volume: 303.75
Hydrophobic surface: 458.496	Hydrophilic surface: 133.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.