MMsINC Database Search


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MMsINC code: MMs01936559

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nn(c2nc3c(cc12)cccc3)CC)c1ccc(OC)cc1

InChI:

InChI=1/C19H18N4O3S/c1-3-23-19-16(12-13-6-4-5-7-17(13)20-19)18(21-23)22-27(24,25)15-10-8-14(26-2)9-11-15/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6551 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -5.7379	SlogP: 3.6802	Reactive groups: 0

Topological Properties
Globularity: 0.109123	Sterimol/B1: 2.51933	Sterimol/B2: 4.23238	Sterimol/B3: 4.33705
Sterimol/B4: 8.96354	Sterimol/L: 16.4577

Surface and Volume Properties
Accessible surface: 603.213	Positive charged surface: 356.625	Negative charged surface: 236.752	Volume: 343.25
Hydrophobic surface: 465.5	Hydrophilic surface: 137.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.