MMsINC Database Search


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MMsINC code: MMs01281599

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1cc(nc1NC(=O)Cc1ccc(OC)cc1)-c1ccncc1

InChI:

InChI=1/C17H15N3O2S/c1-22-14-4-2-12(3-5-14)10-16(21)20-17-19-15(11-23-17)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7177 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -4.07513	SlogP: 3.39487	Reactive groups: 0

Topological Properties
Globularity: 0.0312747	Sterimol/B1: 2.7018	Sterimol/B2: 2.94142	Sterimol/B3: 4.53993
Sterimol/B4: 5.42402	Sterimol/L: 19.5799

Surface and Volume Properties
Accessible surface: 587.614	Positive charged surface: 388.791	Negative charged surface: 198.823	Volume: 300.625
Hydrophobic surface: 497.321	Hydrophilic surface: 90.293

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.