MMsINC Database Search


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MMsINC code: MMs01021411

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S1N(CCCC(=O)NCc2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H17N3O2S/c21-16(19-12-13-6-3-4-10-18-13)9-5-11-20-17(22)14-7-1-2-8-15(14)23-20/h1-4,6-8,10H,5,9,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4358 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.62612	SlogP: 2.9075	Reactive groups: 0

Topological Properties
Globularity: 0.030743	Sterimol/B1: 2.85734	Sterimol/B2: 3.01541	Sterimol/B3: 4.14453
Sterimol/B4: 5.09611	Sterimol/L: 20.4873

Surface and Volume Properties
Accessible surface: 602.77	Positive charged surface: 366.166	Negative charged surface: 236.603	Volume: 306.625
Hydrophobic surface: 502.232	Hydrophilic surface: 100.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.