MMsINC Database Search


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MMsINC code: MMs00082030

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1cc(nc1NC(=O)c1ccncc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C17H15N3O2S/c1-2-22-14-5-3-12(4-6-14)15-11-23-17(19-15)20-16(21)13-7-9-18-10-8-13/h3-11H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.039 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -4.34087	SlogP: 3.8561	Reactive groups: 0

Topological Properties
Globularity: 0.00294249	Sterimol/B1: 2.37454	Sterimol/B2: 2.37641	Sterimol/B3: 3.74693
Sterimol/B4: 5.44864	Sterimol/L: 20.6561

Surface and Volume Properties
Accessible surface: 588.159	Positive charged surface: 361.968	Negative charged surface: 226.191	Volume: 302
Hydrophobic surface: 480.103	Hydrophilic surface: 108.056

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.