MMsINC Database Search


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MMsINC code: MMs00392900

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

s1c(nnc1N(C(=O)Cc1ccccc1OC)CCOC)-c1ccncc1

InChI:

InChI=1/C19H20N4O3S/c1-25-12-11-23(17(24)13-15-5-3-4-6-16(15)26-2)19-22-21-18(27-19)14-7-9-20-10-8-14/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.779 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.8691	SlogP: 2.83077	Reactive groups: 0

Topological Properties
Globularity: 0.13355	Sterimol/B1: 2.39852	Sterimol/B2: 3.5318	Sterimol/B3: 5.90875
Sterimol/B4: 9.71686	Sterimol/L: 16.5561

Surface and Volume Properties
Accessible surface: 649.295	Positive charged surface: 469.631	Negative charged surface: 179.665	Volume: 355.375
Hydrophobic surface: 569.549	Hydrophilic surface: 79.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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.