MMsINC Database Search


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MMsINC code: MMs00872995

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(CC=1N=C(NC(=O)C=1)Nc1oc2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H16N4O2S/c1-12-6-8-14(9-7-12)26-11-13-10-17(24)22-18(20-13)23-19-21-15-4-2-3-5-16(15)25-19/h2-10H,11H2,1H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7777 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -7.15189	SlogP: 3.71012	Reactive groups: 0

Topological Properties
Globularity: 0.0464353	Sterimol/B1: 3.07433	Sterimol/B2: 4.50512	Sterimol/B3: 5.17384
Sterimol/B4: 9.00185	Sterimol/L: 16.2699

Surface and Volume Properties
Accessible surface: 622.412	Positive charged surface: 351.041	Negative charged surface: 271.371	Volume: 329.875
Hydrophobic surface: 432.772	Hydrophilic surface: 189.64

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.