MMsINC Database Search


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MMsINC code: MMs01748942

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

S1\C(=C/c2c3c(n(c2)C)cccc3)\C(=O)N=C1Nc1cc(O)ccc1

InChI:

InChI=1/C19H15N3O2S/c1-22-11-12(15-7-2-3-8-16(15)22)9-17-18(24)21-19(25-17)20-13-5-4-6-14(23)10-13/h2-11,23H,1H3,(H,20,21,24)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8654 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.83125	SlogP: 4.3255	Reactive groups: 0

Topological Properties
Globularity: 0.0152652	Sterimol/B1: 2.01771	Sterimol/B2: 2.55994	Sterimol/B3: 3.39137
Sterimol/B4: 7.48458	Sterimol/L: 18.8595

Surface and Volume Properties
Accessible surface: 590.719	Positive charged surface: 327.756	Negative charged surface: 257.491	Volume: 319.75
Hydrophobic surface: 414.707	Hydrophilic surface: 176.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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.