MMsINC Database Search


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MMsINC code: MMs00215780

Type: Neutral
Formula: C₂₀H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1cccc(C)c1C)c1nc2[nH]c3c(cc(OC)cc3)c2nn1

InChI:

InChI=1/C20H19N5O2S/c1-11-5-4-6-15(12(11)2)21-17(26)10-28-20-23-19-18(24-25-20)14-9-13(27-3)7-8-16(14)22-19/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.479 kcal/mol

Physical Properties
Molecular Weight: 393.471 g/mol	logS: -7.45478	SlogP: 3.86234	Reactive groups: 0

Topological Properties
Globularity: 0.00717489	Sterimol/B1: 2.30376	Sterimol/B2: 2.97023	Sterimol/B3: 3.02261
Sterimol/B4: 5.91989	Sterimol/L: 22.2033

Surface and Volume Properties
Accessible surface: 663.535	Positive charged surface: 400.443	Negative charged surface: 257.443	Volume: 360.25
Hydrophobic surface: 493.183	Hydrophilic surface: 170.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.